(3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid

C47H61ClN12O8 — CID 10306713

About (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10306713) has the molecular formula C47H61ClN12O8 and a molecular weight of 957.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10306713
• Molecular Formula: C47H61ClN12O8
• Molecular Weight: 957.53 g/mol
• Exact Mass: 956.44
• IUPAC Name: (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CCc2c(Cl)cccc2C1)C(N)=O
• InChI: InChI=1S/C47H61ClN12O8/c48-32-14-8-12-28-25-47(19-18-30(28)32,60-41(64)33(50)24-39(61)62)45(68)59-37(22-27-10-2-1-3-11-27)43(66)57-36(17-9-21-54-46(52)53)42(65)58-38(23-29-26-55-34-15-5-4-13-31(29)34)44(67)56-35(40(51)63)16-6-7-20-49/h1-5,8,10-15,26,33,35-38,55H,6-7,9,16-25,49-50H2,(H2,51,63)(H,56,67)(H,57,66)(H,58,65)(H,59,68)(H,60,64)(H,61,62)(H4,52,53,54)/t33-,35-,36-,37+,38-,47?/m0/s1
• InChIKey: QSMNENFQUVGWAC-BZVISOEJSA-N
• XLogP: 0.06
• TPSA: 358.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.53
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	12
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 (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid (CID 10306713) is (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CCc2c(Cl)cccc2C1)C(N)=O.

What is the InChIKey of (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QSMNENFQUVGWAC-BZVISOEJSA-N. The full InChI is InChI=1S/C47H61ClN12O8/c48-32-14-8-12-28-25-47(19-18-30(28)32,60-41(64)33(50)24-39(61)62)45(68)59-37(22-27-10-2-1-3-11-27)43(66)57-36(17-9-21-54-46(52)53)42(65)58-38(23-29-26-55-34-15-5-4-13-31(29)34)44(67)56-35(40(51)63)16-6-7-20-49/h1-5,8,10-15,26,33,35-38,55H,6-7,9,16-25,49-50H2,(H2,51,63)(H,56,67)(H,57,66)(H,58,65)(H,59,68)(H,60,64)(H,61,62)(H4,52,53,54)/t33-,35-,36-,37+,38-,47?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 957.53 g/mol, XLogP of 0.06, 25 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[5-chloro-2-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-naphthalen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10306713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).