(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C46H55N11O10S — CID 100987405

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 100987405) has the molecular formula C46H55N11O10S and a molecular weight of 954.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 100987405
• Molecular Formula: C46H55N11O10S
• Molecular Weight: 954.08 g/mol
• Exact Mass: 953.39
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C46H55N11O10S/c1-27(44(61)56-23-9-16-39(56)43(60)53-37(45(62)63)25-29-26-50-34-13-5-4-10-31(29)34)51-41(58)35(14-8-22-49-46(47)48)52-42(59)36(24-28-18-20-30(21-19-28)57(64)65)54-68(66,67)40-17-7-11-32-33(40)12-6-15-38(32)55(2)3/h4-7,10-13,15,17-21,26-27,35-37,39,50,54H,8-9,14,16,22-25H2,1-3H3,(H,51,58)(H,52,59)(H,53,60)(H,62,63)(H4,47,48,49)/t27-,35-,36-,37-,39-/m0/s1
• InChIKey: MXIHRHQUUFWPSB-QFJONTTISA-N
• XLogP: 2.03
• TPSA: 317.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.08
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 100987405) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is MXIHRHQUUFWPSB-QFJONTTISA-N. The full InChI is InChI=1S/C46H55N11O10S/c1-27(44(61)56-23-9-16-39(56)43(60)53-37(45(62)63)25-29-26-50-34-13-5-4-10-31(29)34)51-41(58)35(14-8-22-49-46(47)48)52-42(59)36(24-28-18-20-30(21-19-28)57(64)65)54-68(66,67)40-17-7-11-32-33(40)12-6-15-38(32)55(2)3/h4-7,10-13,15,17-21,26-27,35-37,39,50,54H,8-9,14,16,22-25H2,1-3H3,(H,51,58)(H,52,59)(H,53,60)(H,62,63)(H4,47,48,49)/t27-,35-,36-,37-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 954.08 g/mol, XLogP of 2.03, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 100987405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).