(2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C40H65BrN10O8 — CID 134144300

About (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 134144300) has the molecular formula C40H65BrN10O8 and a molecular weight of 893.93 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 134144300
• Molecular Formula: C40H65BrN10O8
• Molecular Weight: 893.93 g/mol
• Exact Mass: 892.42
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C40H65BrN10O8/c1-5-24(4)31(35(54)48-29(37(56)57)22-23(2)3)49-38(58)40(17-21-59-32(40)25-13-15-26(41)16-14-25)50-34(53)30-12-9-20-51(30)36(55)28(11-8-19-46-39(44)45)47-33(52)27(43)10-6-7-18-42/h13-16,23-24,27-32H,5-12,17-22,42-43H2,1-4H3,(H,47,52)(H,48,54)(H,49,58)(H,50,53)(H,56,57)(H4,44,45,46)/t24-,27-,28-,29-,30-,31-,32+,40-/m0/s1
• InChIKey: BWKHHYUDGQOMHK-SIDXGNBNSA-N
• XLogP: 0.90
• TPSA: 299.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.93
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 134144300) is (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]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](CCCN=C(N)N)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)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is BWKHHYUDGQOMHK-SIDXGNBNSA-N. The full InChI is InChI=1S/C40H65BrN10O8/c1-5-24(4)31(35(54)48-29(37(56)57)22-23(2)3)49-38(58)40(17-21-59-32(40)25-13-15-26(41)16-14-25)50-34(53)30-12-9-20-51(30)36(55)28(11-8-19-46-39(44)45)47-33(52)27(43)10-6-7-18-42/h13-16,23-24,27-32H,5-12,17-22,42-43H2,1-4H3,(H,47,52)(H,48,54)(H,49,58)(H,50,53)(H,56,57)(H4,44,45,46)/t24-,27-,28-,29-,30-,31-,32+,40-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 893.93 g/mol, XLogP of 0.90, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134144300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).