(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

C48H70N8O14 — CID 167058657

IUPAC(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C48H70N8O14/c1-27(2)33(55(10)43(64)40(47(4,5)6)54-42(63)39(49-9)48(7,8)29-14-12-11-13-15-29)26-28(3)41(62)53-32(46(69)70)18-21-36(59)52-31(45(67)68)17-20-35(58)51-30(44(65)66)16-19-34(57)50-24-25-56-37(60)22-23-38(56)61/h11-15,22-23,26-27,30-33,39-40,49H,16-21,24-25H2,1-10H3,(H,50,57)(H,51,58)(H,52,59)(H,53,62)(H,54,63)(H,65,66)(H,67,68)(H,69,70)/b28-26+/t30-,31-,32-,33-,39-,40?/m1/s1
InChIKeyAURFFDLVRQLPGI-LNHUCAQMSA-N
MW983.13 g/mol
LogP0.60
Rot. Bonds28

About (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 167058657) has the molecular formula C48H70N8O14 and a molecular weight of 983.13 g/mol. Its IUPAC name is (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
PubChem CID167058657
Molecular FormulaC48H70N8O14
Molecular Weight983.13 g/mol
Exact Mass982.50
IUPAC Name(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C48H70N8O14/c1-27(2)33(55(10)43(64)40(47(4,5)6)54-42(63)39(49-9)48(7,8)29-14-12-11-13-15-29)26-28(3)41(62)53-32(46(69)70)18-21-36(59)52-31(45(67)68)17-20-35(58)51-30(44(65)66)16-19-34(57)50-24-25-56-37(60)22-23-38(56)61/h11-15,22-23,26-27,30-33,39-40,49H,16-21,24-25H2,1-10H3,(H,50,57)(H,51,58)(H,52,59)(H,53,62)(H,54,63)(H,65,66)(H,67,68)(H,69,70)/b28-26+/t30-,31-,32-,33-,39-,40?/m1/s1
InChIKeyAURFFDLVRQLPGI-LNHUCAQMSA-N
XLogP0.60
TPSA327.12 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 50.60
H-Bond Donors ≤ 59
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)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 155038912
(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 155038818
(2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
CID 167058697
3-[[(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-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 137489866
(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 167137399
tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate
CID 167058801
(2R)-2-[[(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoic acid
CID 158336533
(2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149381748
(2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 155038876
(2R)-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-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 167058763
(2R)-2-[[(E)-4-[[2-[[(2S)-3-(3-cyanophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 155038931
(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
CID 137495966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (CID 167058657) is (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is AURFFDLVRQLPGI-LNHUCAQMSA-N. The full InChI is InChI=1S/C48H70N8O14/c1-27(2)33(55(10)43(64)40(47(4,5)6)54-42(63)39(49-9)48(7,8)29-14-12-11-13-15-29)26-28(3)41(62)53-32(46(69)70)18-21-36(59)52-31(45(67)68)17-20-35(58)51-30(44(65)66)16-19-34(57)50-24-25-56-37(60)22-23-38(56)61/h11-15,22-23,26-27,30-33,39-40,49H,16-21,24-25H2,1-10H3,(H,50,57)(H,51,58)(H,52,59)(H,53,62)(H,54,63)(H,65,66)(H,67,68)(H,69,70)/b28-26+/t30-,31-,32-,33-,39-,40?/m1/s1.
What are the key properties of (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
(2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 983.13 g/mol, XLogP of 0.60, 28 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4R)-4-carboxy-4-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167058657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).