(2S)-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]-4-methylpentanoic acid

C34H54BrN7O7 — CID 134136231

About (2S)-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]-4-methylpentanoic acid

(2S)-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]-4-methylpentanoic acid (PubChem CID 134136231) has the molecular formula C34H54BrN7O7 and a molecular weight of 752.75 g/mol. Its IUPAC name is (2S)-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]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-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]-4-methylpentanoic acid
• PubChem CID: 134136231
• Molecular Formula: C34H54BrN7O7
• Molecular Weight: 752.75 g/mol
• Exact Mass: 751.33
• IUPAC Name: (2S)-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]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O
• InChI: InChI=1S/C34H54BrN7O7/c1-21(2)20-26(32(46)47)40-33(48)34(15-19-49-28(34)22-11-13-23(35)14-12-22)41-30(44)27-10-7-18-42(27)31(45)25(9-4-6-17-37)39-29(43)24(38)8-3-5-16-36/h11-14,21,24-28H,3-10,15-20,36-38H2,1-2H3,(H,39,43)(H,40,48)(H,41,44)(H,46,47)/t24-,25-,26-,27-,28?,34?/m0/s1
• InChIKey: DJSRXHVXZKWCQM-NTBXWRTMSA-N
• XLogP: 1.44
• TPSA: 232.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.75
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-4-methylpentanoic acid?

The IUPAC name of (2S)-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]-4-methylpentanoic acid (CID 134136231) is (2S)-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]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-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]-4-methylpentanoic acid?

The canonical SMILES for (2S)-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]-4-methylpentanoic acid is CC(C)C[C@H](NC(=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-[[3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is DJSRXHVXZKWCQM-NTBXWRTMSA-N. The full InChI is InChI=1S/C34H54BrN7O7/c1-21(2)20-26(32(46)47)40-33(48)34(15-19-49-28(34)22-11-13-23(35)14-12-22)41-30(44)27-10-7-18-42(27)31(45)25(9-4-6-17-37)39-29(43)24(38)8-3-5-16-36/h11-14,21,24-28H,3-10,15-20,36-38H2,1-2H3,(H,39,43)(H,40,48)(H,41,44)(H,46,47)/t24-,25-,26-,27-,28?,34?/m0/s1.

What are the key properties of (2S)-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]-4-methylpentanoic acid?

(2S)-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]-4-methylpentanoic acid has a molecular weight of 752.75 g/mol, XLogP of 1.44, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-4-methylpentanoic acid is sourced from PubChem (CID 134136231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).