(2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

C53H69N15O10 — CID 21121394

About (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 21121394) has the molecular formula C53H69N15O10 and a molecular weight of 1076.23 g/mol. Its IUPAC name is (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 21121394
• Molecular Formula: C53H69N15O10
• Molecular Weight: 1076.23 g/mol
• Exact Mass: 1075.54
• IUPAC Name: (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N(c1ccc(O)cc1)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
• InChI: InChI=1S/C53H69N15O10/c1-3-4-14-40(63-31(2)69)52(78)68(35-17-19-36(70)20-18-35)44(21-22-45(54)71)51(77)67-43(26-34-28-58-30-62-34)50(76)65-41(24-32-11-6-5-7-12-32)49(75)64-39(16-10-23-59-53(56)57)48(74)66-42(47(73)61-29-46(55)72)25-33-27-60-38-15-9-8-13-37(33)38/h5-9,11-13,15,17-20,27-28,30,39-44,60,70H,3-4,10,14,16,21-26,29H2,1-2H3,(H2,54,71)(H2,55,72)(H,58,62)(H,61,73)(H,63,69)(H,64,75)(H,65,76)(H,66,74)(H,67,77)(H4,56,57,59)/t39-,40-,41+,42-,43-,44-/m0/s1
• InChIKey: FWTSXUZOPCXFGR-MFQROXSTSA-N
• XLogP: -0.42
• TPSA: 410.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.23
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (CID 21121394) is (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is CCCC[C@H](NC(C)=O)C(=O)N(c1ccc(O)cc1)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is FWTSXUZOPCXFGR-MFQROXSTSA-N. The full InChI is InChI=1S/C53H69N15O10/c1-3-4-14-40(63-31(2)69)52(78)68(35-17-19-36(70)20-18-35)44(21-22-45(54)71)51(77)67-43(26-34-28-58-30-62-34)50(76)65-41(24-32-11-6-5-7-12-32)49(75)64-39(16-10-23-59-53(56)57)48(74)66-42(47(73)61-29-46(55)72)25-33-27-60-38-15-9-8-13-37(33)38/h5-9,11-13,15,17-20,27-28,30,39-44,60,70H,3-4,10,14,16,21-26,29H2,1-2H3,(H2,54,71)(H2,55,72)(H,58,62)(H,61,73)(H,63,69)(H,64,75)(H,65,76)(H,66,74)(H,67,77)(H4,56,57,59)/t39-,40-,41+,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 1076.23 g/mol, XLogP of -0.42, 31 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[(2S)-2-acetamidohexanoyl]-4-hydroxyanilino)-N-[(2S)-1-[[(2R)-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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 21121394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).