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

C43H64N8O10S — CID 167058687

IUPAC(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
SMILESCN[C@H](C(=O)NC(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)c1cn(C)c2ccccc12
InChIInChI=1S/C43H64N8O10S/c1-23(2)30(50(11)39(57)35(42(4,5)6)48-37(55)34(45-9)43(7,8)26-21-49(10)29-15-13-12-14-25(26)29)18-24(3)36(54)47-28(41(60)61)19-32(52)46-16-17-51-33(53)20-31(38(51)56)62-22-27(44)40(58)59/h12-15,18,21,23,27-28,30-31,34-35,45H,16-17,19-20,22,44H2,1-11H3,(H,46,52)(H,47,54)(H,48,55)(H,58,59)(H,60,61)/b24-18+/t27-,28+,30+,31?,34+,35?/m0/s1
InChIKeyGDQJYSPEUSCSAY-VQQAOCPOSA-N
MW885.10 g/mol
LogP1.35
Rot. Bonds21

About (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]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-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 167058687) has the molecular formula C43H64N8O10S and a molecular weight of 885.10 g/mol. Its IUPAC name is (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID167058687
Molecular FormulaC43H64N8O10S
Molecular Weight885.10 g/mol
Exact Mass884.45
IUPAC Name(2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid
SMILESCN[C@H](C(=O)NC(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)c1cn(C)c2ccccc12
InChIInChI=1S/C43H64N8O10S/c1-23(2)30(50(11)39(57)35(42(4,5)6)48-37(55)34(45-9)43(7,8)26-21-49(10)29-15-13-12-14-25(26)29)18-24(3)36(54)47-28(41(60)61)19-32(52)46-16-17-51-33(53)20-31(38(51)56)62-22-27(44)40(58)59/h12-15,18,21,23,27-28,30-31,34-35,45H,16-17,19-20,22,44H2,1-11H3,(H,46,52)(H,47,54)(H,48,55)(H,58,59)(H,60,61)/b24-18+/t27-,28+,30+,31?,34+,35?/m0/s1
InChIKeyGDQJYSPEUSCSAY-VQQAOCPOSA-N
XLogP1.35
TPSA262.57 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.10
LogP ≤ 51.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid (CID 167058687) is (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid is CN[C@H](C(=O)NC(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)c1cn(C)c2ccccc12.
What is the InChIKey of (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is GDQJYSPEUSCSAY-VQQAOCPOSA-N. The full InChI is InChI=1S/C43H64N8O10S/c1-23(2)30(50(11)39(57)35(42(4,5)6)48-37(55)34(45-9)43(7,8)26-21-49(10)29-15-13-12-14-25(26)29)18-24(3)36(54)47-28(41(60)61)19-32(52)46-16-17-51-33(53)20-31(38(51)56)62-22-27(44)40(58)59/h12-15,18,21,23,27-28,30-31,34-35,45H,16-17,19-20,22,44H2,1-11H3,(H,46,52)(H,47,54)(H,48,55)(H,58,59)(H,60,61)/b24-18+/t27-,28+,30+,31?,34+,35?/m0/s1.
What are the key properties of (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]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-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 885.10 g/mol, XLogP of 1.35, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167058687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).