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

C40H65BrN8O8 — CID 134140868

IUPAC(2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H65BrN8O8/c1-5-25(4)32(36(52)46-30(38(54)55)23-24(2)3)47-39(56)40(18-22-57-33(40)26-14-16-27(41)17-15-26)48-35(51)31-13-10-21-49(31)37(53)29(12-7-9-20-43)45-34(50)28(44)11-6-8-19-42/h14-17,24-25,28-33H,5-13,18-23,42-44H2,1-4H3,(H,45,50)(H,46,52)(H,47,56)(H,48,51)(H,54,55)/t25-,28-,29-,30-,31-,32-,33+,40-/m0/s1
InChIKeyVBXPVGZTIVEQAY-XSQOBMHJSA-N
MW865.91 g/mol
LogP1.97
Rot. Bonds23

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

(2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 134140868) has the molecular formula C40H65BrN8O8 and a molecular weight of 865.91 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID134140868
Molecular FormulaC40H65BrN8O8
Molecular Weight865.91 g/mol
Exact Mass864.41
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H65BrN8O8/c1-5-25(4)32(36(52)46-30(38(54)55)23-24(2)3)47-39(56)40(18-22-57-33(40)26-14-16-27(41)17-15-26)48-35(51)31-13-10-21-49(31)37(53)29(12-7-9-20-43)45-34(50)28(44)11-6-8-19-42/h14-17,24-25,28-33H,5-13,18-23,42-44H2,1-4H3,(H,45,50)(H,46,52)(H,47,56)(H,48,51)(H,54,55)/t25-,28-,29-,30-,31-,32-,33+,40-/m0/s1
InChIKeyVBXPVGZTIVEQAY-XSQOBMHJSA-N
XLogP1.97
TPSA261.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.91
LogP ≤ 51.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]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,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 134140868) is (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is VBXPVGZTIVEQAY-XSQOBMHJSA-N. The full InChI is InChI=1S/C40H65BrN8O8/c1-5-25(4)32(36(52)46-30(38(54)55)23-24(2)3)47-39(56)40(18-22-57-33(40)26-14-16-27(41)17-15-26)48-35(51)31-13-10-21-49(31)37(53)29(12-7-9-20-43)45-34(50)28(44)11-6-8-19-42/h14-17,24-25,28-33H,5-13,18-23,42-44H2,1-4H3,(H,45,50)(H,46,52)(H,47,56)(H,48,51)(H,54,55)/t25-,28-,29-,30-,31-,32-,33+,40-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 865.91 g/mol, XLogP of 1.97, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2R,3S)-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134140868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).