(4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid

C47H64N14O10 — CID 142791522

About (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid (PubChem CID 142791522) has the molecular formula C47H64N14O10 and a molecular weight of 987.13 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid
• PubChem CID: 142791522
• Molecular Formula: C47H64N14O10
• Molecular Weight: 987.13 g/mol
• Exact Mass: 986.51
• IUPAC Name: (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid
• SMILES: [2H]N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(C)=O)[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N([2H])[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
• InChI: InChI=1S/C47H64N14O10/c1-3-4-14-33(56-27(2)62)42(67)58-35(17-18-40(64)65)44(69)61-38(22-30-24-51-26-55-30)46(71)59-36(20-28-11-6-5-7-12-28)45(70)57-34(16-10-19-52-47(49)50)43(68)60-37(41(66)54-25-39(48)63)21-29-23-53-32-15-9-8-13-31(29)32/h5-9,11-13,15,23-24,26,33-38,53H,3-4,10,14,16-22,25H2,1-2H3,(H2,48,63)(H,51,55)(H,54,66)(H,56,62)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,69)(H,64,65)(H4,49,50,52)/t33-,34-,35-,36-,37-,38-/m0/s1/i/hD2
• InChIKey: ZHFBHJALAOQGNU-USZWFWOASA-N
• XLogP: -1.44
• TPSA: 392.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.13
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	13
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 (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid (CID 142791522) is (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid is [2H]N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(C)=O)[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N([2H])[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid?

The InChIKey is ZHFBHJALAOQGNU-USZWFWOASA-N. The full InChI is InChI=1S/C47H64N14O10/c1-3-4-14-33(56-27(2)62)42(67)58-35(17-18-40(64)65)44(69)61-38(22-30-24-51-26-55-30)46(71)59-36(20-28-11-6-5-7-12-28)45(70)57-34(16-10-19-52-47(49)50)43(68)60-37(41(66)54-25-39(48)63)21-29-23-53-32-15-9-8-13-31(29)32/h5-9,11-13,15,23-24,26,33-38,53H,3-4,10,14,16-22,25H2,1-2H3,(H2,48,63)(H,51,55)(H,54,66)(H,56,62)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,69)(H,64,65)(H4,49,50,52)/t33-,34-,35-,36-,37-,38-/m0/s1/i/hD2.

What are the key properties of (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid has a molecular weight of 987.13 g/mol, XLogP of -1.44, 30 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamidohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-deuterioamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-deuterioamino]-5-oxopentanoic acid is sourced from PubChem (CID 142791522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).