N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

C42H54FN9O6 — CID 58143622

About N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 58143622) has the molecular formula C42H54FN9O6 and a molecular weight of 799.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
• PubChem CID: 58143622
• Molecular Formula: C42H54FN9O6
• Molecular Weight: 799.95 g/mol
• Exact Mass: 799.42
• IUPAC Name: N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
• SMILES: CC(C)CC(C[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C42H54FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,23,25,28,31,34-36,48,53H,8,13,18-22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/t28?,31-,34-,35-,36-/m0/s1
• InChIKey: GCPYOJSLSJRNKG-UXXNFZPGSA-N
• XLogP: 1.93
• TPSA: 259.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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 N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 58143622) is N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is CC(C)CC(C[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?

The InChIKey is GCPYOJSLSJRNKG-UXXNFZPGSA-N. The full InChI is InChI=1S/C42H54FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,23,25,28,31,34-36,48,53H,8,13,18-22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/t28?,31-,34-,35-,36-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?

N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 799.95 g/mol, XLogP of 1.93, 22 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 58143622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).