(2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C44H60BrN11O10 — CID 102572574

About (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 102572574) has the molecular formula C44H60BrN11O10 and a molecular weight of 982.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 102572574
• Molecular Formula: C44H60BrN11O10
• Molecular Weight: 982.93 g/mol
• Exact Mass: 981.37
• IUPAC Name: (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C44H60BrN11O10/c45-28-16-14-27(15-17-28)23-32(38(60)52-30(43(65)66)11-5-19-49-44(46)47)53-40(62)35-13-7-21-56(35)42(64)33(25-57)54-37(59)31(22-26-8-2-1-3-9-26)51-36(58)24-50-39(61)34-12-6-20-55(34)41(63)29-10-4-18-48-29/h1-3,8-9,14-17,29-35,48,57H,4-7,10-13,18-25H2,(H,50,61)(H,51,58)(H,52,60)(H,53,62)(H,54,59)(H,65,66)(H4,46,47,49)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: HZERGNNLSFFOGB-POFDKVPJSA-N
• XLogP: -1.85
• TPSA: 320.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.93
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 102572574) is (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is HZERGNNLSFFOGB-POFDKVPJSA-N. The full InChI is InChI=1S/C44H60BrN11O10/c45-28-16-14-27(15-17-28)23-32(38(60)52-30(43(65)66)11-5-19-49-44(46)47)53-40(62)35-13-7-21-56(35)42(64)33(25-57)54-37(59)31(22-26-8-2-1-3-9-26)51-36(58)24-50-39(61)34-12-6-20-55(34)41(63)29-10-4-18-48-29/h1-3,8-9,14-17,29-35,48,57H,4-7,10-13,18-25H2,(H,50,61)(H,51,58)(H,52,60)(H,53,62)(H,54,59)(H,65,66)(H4,46,47,49)/t29-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 982.93 g/mol, XLogP of -1.85, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-bromophenyl)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 102572574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).