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

C42H52FN9O5 — CID 25138125

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

N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 25138125) has the molecular formula C42H52FN9O5 and a molecular weight of 781.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
• PubChem CID: 25138125
• Molecular Formula: C42H52FN9O5
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.41
• IUPAC Name: N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
• SMILES: CC(C)C/C(=C\CCNC(=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/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-7,10-14,16-19,25-26,34-36,49H,8-9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b29-12+/t34-,35-,36-/m0/s1
• InChIKey: KYBRPVZTHIQEEP-NJGSGMGMSA-N
• XLogP: 2.88
• TPSA: 239.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 25138125) is N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is CC(C)C/C(=C\CCNC(=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-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?

The InChIKey is KYBRPVZTHIQEEP-NJGSGMGMSA-N. The full InChI is InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-7,10-14,16-19,25-26,34-36,49H,8-9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b29-12+/t34-,35-,36-/m0/s1.

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

N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 781.93 g/mol, XLogP of 2.88, 21 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylhept-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 25138125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).