(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid

C123H188N20O30S3 — CID 165052081

IUPAC(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)CCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@@H](CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C43H66N6O10S.2C40H61N7O10S/c1-25(2)31(48(11)39(55)34(42(4,5)6)46-37(53)35(47(9)10)43(7,8)27-16-13-12-14-17-27)22-26(3)36(52)45-30(41(58)59)20-19-28(50)18-15-21-49-33(51)23-32(38(49)54)60-24-29(44)40(56)57;2*1-22(2)27(46(10)36(53)32(39(4,5)6)45-34(51)31(42-9)40(7,8)24-14-12-11-13-15-24)18-23(3)33(50)44-26(38(56)57)19-29(48)43-16-17-47-30(49)20-28(35(47)52)58-21-25(41)37(54)55/h12-14,16-17,22,25,29-32,34-35H,15,18-21,23-24,44H2,1-11H3,(H,45,52)(H,46,53)(H,56,57)(H,58,59);2*11-15,18,22,25-28,31-32,42H,16-17,19-21,41H2,1-10H3,(H,43,48)(H,44,50)(H,45,51)(H,54,55)(H,56,57)/b26-22+;2*23-18+/t29-,30+,31+,32?,34+,35+;25-,26+,27+,28?,31+,32+;25-,26-,27+,28?,31+,32+/m000/s1
InChIKeyPUYBYBBGTUUAGP-ISCHOWPXSA-N
MW2523.17 g/mol
LogP4.55
Rot. Bonds65

About (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid

(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 165052081) has the molecular formula C123H188N20O30S3 and a molecular weight of 2523.17 g/mol. Its IUPAC name is (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID165052081
Molecular FormulaC123H188N20O30S3
Molecular Weight2523.17 g/mol
Exact Mass2521.30
IUPAC Name(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)CCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@@H](CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C43H66N6O10S.2C40H61N7O10S/c1-25(2)31(48(11)39(55)34(42(4,5)6)46-37(53)35(47(9)10)43(7,8)27-16-13-12-14-17-27)22-26(3)36(52)45-30(41(58)59)20-19-28(50)18-15-21-49-33(51)23-32(38(49)54)60-24-29(44)40(56)57;2*1-22(2)27(46(10)36(53)32(39(4,5)6)45-34(51)31(42-9)40(7,8)24-14-12-11-13-15-24)18-23(3)33(50)44-26(38(56)57)19-29(48)43-16-17-47-30(49)20-28(35(47)52)58-21-25(41)37(54)55/h12-14,16-17,22,25,29-32,34-35H,15,18-21,23-24,44H2,1-11H3,(H,45,52)(H,46,53)(H,56,57)(H,58,59);2*11-15,18,22,25-28,31-32,42H,16-17,19-21,41H2,1-10H3,(H,43,48)(H,44,50)(H,45,51)(H,54,55)(H,56,57)/b26-22+;2*23-18+/t29-,30+,31+,32?,34+,35+;25-,26+,27+,28?,31+,32+;25-,26-,27+,28?,31+,32+/m000/s1
InChIKeyPUYBYBBGTUUAGP-ISCHOWPXSA-N
XLogP4.55
TPSA752.10 Ų
H-Bond Donors19
H-Bond Acceptors33
Rotatable Bonds65
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002523.17
LogP ≤ 54.55
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid (CID 165052081) is (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)CCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@@H](CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is PUYBYBBGTUUAGP-ISCHOWPXSA-N. The full InChI is InChI=1S/C43H66N6O10S.2C40H61N7O10S/c1-25(2)31(48(11)39(55)34(42(4,5)6)46-37(53)35(47(9)10)43(7,8)27-16-13-12-14-17-27)22-26(3)36(52)45-30(41(58)59)20-19-28(50)18-15-21-49-33(51)23-32(38(49)54)60-24-29(44)40(56)57;2*1-22(2)27(46(10)36(53)32(39(4,5)6)45-34(51)31(42-9)40(7,8)24-14-12-11-13-15-24)18-23(3)33(50)44-26(38(56)57)19-29(48)43-16-17-47-30(49)20-28(35(47)52)58-21-25(41)37(54)55/h12-14,16-17,22,25,29-32,34-35H,15,18-21,23-24,44H2,1-11H3,(H,45,52)(H,46,53)(H,56,57)(H,58,59);2*11-15,18,22,25-28,31-32,42H,16-17,19-21,41H2,1-10H3,(H,43,48)(H,44,50)(H,45,51)(H,54,55)(H,56,57)/b26-22+;2*23-18+/t29-,30+,31+,32?,34+,35+;25-,26+,27+,28?,31+,32+;25-,26-,27+,28?,31+,32+/m000/s1.
What are the key properties of (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
(2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 2523.17 g/mol, XLogP of 4.55, 65 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxooctanoic acid;(2S)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid;(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165052081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).