(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C38H63BrN8O7 — CID 134147225

IUPAC(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H63BrN8O7/c1-5-24(4)32(36(51)45-30(38(53)54)21-23(2)3)46-34(49)29(22-25-14-16-26(39)17-15-25)44-35(50)31-13-10-20-47(31)37(52)28(12-7-9-19-41)43-33(48)27(42)11-6-8-18-40/h14-17,23-24,27-32H,5-13,18-22,40-42H2,1-4H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t24-,27-,28-,29+,30-,31-,32-/m0/s1
InChIKeyCHRZGECAOQTECQ-JOXPZIEPSA-N
MW823.87 g/mol
LogP1.68
Rot. Bonds24

About (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 134147225) has the molecular formula C38H63BrN8O7 and a molecular weight of 823.87 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID134147225
Molecular FormulaC38H63BrN8O7
Molecular Weight823.87 g/mol
Exact Mass822.40
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H63BrN8O7/c1-5-24(4)32(36(51)45-30(38(53)54)21-23(2)3)46-34(49)29(22-25-14-16-26(39)17-15-25)44-35(50)31-13-10-20-47(31)37(52)28(12-7-9-19-41)43-33(48)27(42)11-6-8-18-40/h14-17,23-24,27-32H,5-13,18-22,40-42H2,1-4H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t24-,27-,28-,29+,30-,31-,32-/m0/s1
InChIKeyCHRZGECAOQTECQ-JOXPZIEPSA-N
XLogP1.68
TPSA252.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.87
LogP ≤ 51.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 134147225) is (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is CHRZGECAOQTECQ-JOXPZIEPSA-N. The full InChI is InChI=1S/C38H63BrN8O7/c1-5-24(4)32(36(51)45-30(38(53)54)21-23(2)3)46-34(49)29(22-25-14-16-26(39)17-15-25)44-35(50)31-13-10-20-47(31)37(52)28(12-7-9-19-41)43-33(48)27(42)11-6-8-18-40/h14-17,23-24,27-32H,5-13,18-22,40-42H2,1-4H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,53,54)/t24-,27-,28-,29+,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 823.87 g/mol, XLogP of 1.68, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134147225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).