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

C42H54FN9O5 — CID 25138124

IUPACN-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)CC(CCCNC(=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
InChIInChI=1S/C42H54FN9O5/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/h3-7,10-11,13-14,16-19,25-26,29,34-36,49H,8-9,12,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/t29?,34-,35-,36-/m0/s1
InChIKeyJTRIMPIOJZGKFB-FSCFHXFXSA-N
MW783.95 g/mol
LogP2.96
Rot. Bonds22

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

N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 25138124) has the molecular formula C42H54FN9O5 and a molecular weight of 783.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
PubChem CID25138124
Molecular FormulaC42H54FN9O5
Molecular Weight783.95 g/mol
Exact Mass783.42
IUPAC NameN-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)CC(CCCNC(=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
InChIInChI=1S/C42H54FN9O5/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/h3-7,10-11,13-14,16-19,25-26,29,34-36,49H,8-9,12,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/t29?,34-,35-,36-/m0/s1
InChIKeyJTRIMPIOJZGKFB-FSCFHXFXSA-N
XLogP2.96
TPSA239.68 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 52.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 25138124) is N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is CC(C)CC(CCCNC(=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-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is JTRIMPIOJZGKFB-FSCFHXFXSA-N. The full InChI is InChI=1S/C42H54FN9O5/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/h3-7,10-11,13-14,16-19,25-26,29,34-36,49H,8-9,12,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/t29?,34-,35-,36-/m0/s1.
What are the key properties of N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 783.95 g/mol, XLogP of 2.96, 22 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 25138124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).