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

C36H57BrN8O8 — CID 134134595

IUPAC(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C36H57BrN8O8/c1-22(2)20-27(34(50)51)42-29(46)21-41-35(52)36(15-19-53-30(36)23-11-13-24(37)14-12-23)44-32(48)28-10-7-18-45(28)33(49)26(9-4-6-17-39)43-31(47)25(40)8-3-5-16-38/h11-14,22,25-28,30H,3-10,15-21,38-40H2,1-2H3,(H,41,52)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,30?,36?/m0/s1
InChIKeyCNOYQNGPQZRJKW-XFIBNWRJSA-N
MW809.80 g/mol
LogP0.56
Rot. Bonds21

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

(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 134134595) has the molecular formula C36H57BrN8O8 and a molecular weight of 809.80 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID134134595
Molecular FormulaC36H57BrN8O8
Molecular Weight809.80 g/mol
Exact Mass808.35
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C36H57BrN8O8/c1-22(2)20-27(34(50)51)42-29(46)21-41-35(52)36(15-19-53-30(36)23-11-13-24(37)14-12-23)44-32(48)28-10-7-18-45(28)33(49)26(9-4-6-17-39)43-31(47)25(40)8-3-5-16-38/h11-14,22,25-28,30H,3-10,15-21,38-40H2,1-2H3,(H,41,52)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,30?,36?/m0/s1
InChIKeyCNOYQNGPQZRJKW-XFIBNWRJSA-N
XLogP0.56
TPSA261.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.80
LogP ≤ 50.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 134134595) is (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is CNOYQNGPQZRJKW-XFIBNWRJSA-N. The full InChI is InChI=1S/C36H57BrN8O8/c1-22(2)20-27(34(50)51)42-29(46)21-41-35(52)36(15-19-53-30(36)23-11-13-24(37)14-12-23)44-32(48)28-10-7-18-45(28)33(49)26(9-4-6-17-39)43-31(47)25(40)8-3-5-16-38/h11-14,22,25-28,30H,3-10,15-21,38-40H2,1-2H3,(H,41,52)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,30?,36?/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 809.80 g/mol, XLogP of 0.56, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134134595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).