(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

C39H56BrN5O8 — CID 158336533

IUPAC(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
SMILESCN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(Br)c1
InChIInChI=1S/C39H56BrN5O8/c1-23(2)29(21-24(3)34(49)42-28(37(52)53)17-16-27(46)15-12-20-45-30(47)18-19-31(45)48)44(10)36(51)33(38(4,5)6)43-35(50)32(41-9)39(7,8)25-13-11-14-26(40)22-25/h11,13-14,18-19,21-23,28-29,32-33,41H,12,15-17,20H2,1-10H3,(H,42,49)(H,43,50)(H,52,53)/b24-21+/t28-,29-,32+,33-/m1/s1
InChIKeyGQQNVBSYPUMOLQ-MVDCLPEJSA-N
MW802.81 g/mol
LogP3.90
Rot. Bonds19

About (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

(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 (PubChem CID 158336533) has the molecular formula C39H56BrN5O8 and a molecular weight of 802.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158336533
Molecular FormulaC39H56BrN5O8
Molecular Weight802.81 g/mol
Exact Mass801.33
IUPAC Name(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
SMILESCN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(Br)c1
InChIInChI=1S/C39H56BrN5O8/c1-23(2)29(21-24(3)34(49)42-28(37(52)53)17-16-27(46)15-12-20-45-30(47)18-19-31(45)48)44(10)36(51)33(38(4,5)6)43-35(50)32(41-9)39(7,8)25-13-11-14-26(40)22-25/h11,13-14,18-19,21-23,28-29,32-33,41H,12,15-17,20H2,1-10H3,(H,42,49)(H,43,50)(H,52,53)/b24-21+/t28-,29-,32+,33-/m1/s1
InChIKeyGQQNVBSYPUMOLQ-MVDCLPEJSA-N
XLogP3.90
TPSA182.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.81
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(Br)c1.
What is the InChIKey of (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?
The InChIKey is GQQNVBSYPUMOLQ-MVDCLPEJSA-N. The full InChI is InChI=1S/C39H56BrN5O8/c1-23(2)29(21-24(3)34(49)42-28(37(52)53)17-16-27(46)15-12-20-45-30(47)18-19-31(45)48)44(10)36(51)33(38(4,5)6)43-35(50)32(41-9)39(7,8)25-13-11-14-26(40)22-25/h11,13-14,18-19,21-23,28-29,32-33,41H,12,15-17,20H2,1-10H3,(H,42,49)(H,43,50)(H,52,53)/b24-21+/t28-,29-,32+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 802.81 g/mol, XLogP of 3.90, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158336533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).