(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide

C43H50FN9O3 — CID 10509332

IUPAC(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C43H50FN9O3/c44-34-17-15-32(16-18-34)27-53-29-33(28-52-22-7-8-23-52)36-20-19-35(25-39(36)53)49-43(56)51-38(24-30-10-3-1-4-11-30)41(55)50-37(14-9-21-47-42(45)46)40(54)48-26-31-12-5-2-6-13-31/h1-6,10-13,15-20,25,29,37-38H,7-9,14,21-24,26-28H2,(H,48,54)(H,50,55)(H4,45,46,47)(H2,49,51,56)/t37-,38-/m0/s1
InChIKeyBIGFAABVAZSDBH-UWXQCODUSA-N
MW759.93 g/mol
LogP5.01
Rot. Bonds17

About (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide

(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 10509332) has the molecular formula C43H50FN9O3 and a molecular weight of 759.93 g/mol. Its IUPAC name is (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide
PubChem CID10509332
Molecular FormulaC43H50FN9O3
Molecular Weight759.93 g/mol
Exact Mass759.40
IUPAC Name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C43H50FN9O3/c44-34-17-15-32(16-18-34)27-53-29-33(28-52-22-7-8-23-52)36-20-19-35(25-39(36)53)49-43(56)51-38(24-30-10-3-1-4-11-30)41(55)50-37(14-9-21-47-42(45)46)40(54)48-26-31-12-5-2-6-13-31/h1-6,10-13,15-20,25,29,37-38H,7-9,14,21-24,26-28H2,(H,48,54)(H,50,55)(H4,45,46,47)(H2,49,51,56)/t37-,38-/m0/s1
InChIKeyBIGFAABVAZSDBH-UWXQCODUSA-N
XLogP5.01
TPSA171.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 55.01
H-Bond Donors ≤ 56
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'}

Analyze (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide (CID 10509332) is (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide?
The InChIKey is BIGFAABVAZSDBH-UWXQCODUSA-N. The full InChI is InChI=1S/C43H50FN9O3/c44-34-17-15-32(16-18-34)27-53-29-33(28-52-22-7-8-23-52)36-20-19-35(25-39(36)53)49-43(56)51-38(24-30-10-3-1-4-11-30)41(55)50-37(14-9-21-47-42(45)46)40(54)48-26-31-12-5-2-6-13-31/h1-6,10-13,15-20,25,29,37-38H,7-9,14,21-24,26-28H2,(H,48,54)(H,50,55)(H4,45,46,47)(H2,49,51,56)/t37-,38-/m0/s1.
What are the key properties of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide?
(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 759.93 g/mol, XLogP of 5.01, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 10509332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).