(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide

C39H47ClFN11O6 — CID 11411817

IUPAC(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1c(-c2ccccc2)nc2cccc(Cl)n12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C39H47ClFN11O6/c1-21(2)18-27(36(56)50-28(20-30(42)53)37(57)48-26(34(43)54)19-22-13-15-24(41)16-14-22)49-35(55)25(10-7-17-46-39(44)45)47-38(58)33-32(23-8-4-3-5-9-23)51-31-12-6-11-29(40)52(31)33/h3-6,8-9,11-16,21,25-28H,7,10,17-20H2,1-2H3,(H2,42,53)(H2,43,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H4,44,45,46)/t25-,26-,27-,28-/m0/s1
InChIKeyBCIDWECBPXHPOT-LJWNLINESA-N
MW820.33 g/mol
LogP1.05
Rot. Bonds20

About (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide

(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide (PubChem CID 11411817) has the molecular formula C39H47ClFN11O6 and a molecular weight of 820.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide
PubChem CID11411817
Molecular FormulaC39H47ClFN11O6
Molecular Weight820.33 g/mol
Exact Mass819.34
IUPAC Name(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1c(-c2ccccc2)nc2cccc(Cl)n12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C39H47ClFN11O6/c1-21(2)18-27(36(56)50-28(20-30(42)53)37(57)48-26(34(43)54)19-22-13-15-24(41)16-14-22)49-35(55)25(10-7-17-46-39(44)45)47-38(58)33-32(23-8-4-3-5-9-23)51-31-12-6-11-29(40)52(31)33/h3-6,8-9,11-16,21,25-28H,7,10,17-20H2,1-2H3,(H2,42,53)(H2,43,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H4,44,45,46)/t25-,26-,27-,28-/m0/s1
InChIKeyBCIDWECBPXHPOT-LJWNLINESA-N
XLogP1.05
TPSA284.28 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.33
LogP ≤ 51.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-ethyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 53469216
7-chloro-2-ethyl-N-[[4-(4-methylphenyl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469219
6-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469411
7-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 67402849
6-chloro-2-ethyl-N-[[4-(4-methylphenyl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234858
6-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235232
7-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71293843
6-chloro-2-methyl-N-[(4-phenylphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53468819
6-chloro-2-ethyl-N-[(4-phenylphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469013
6-chloro-N-[[4-(2-chlorophenyl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 53469014
6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009989
6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009991

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide (CID 11411817) is (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1c(-c2ccccc2)nc2cccc(Cl)n12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?
The InChIKey is BCIDWECBPXHPOT-LJWNLINESA-N. The full InChI is InChI=1S/C39H47ClFN11O6/c1-21(2)18-27(36(56)50-28(20-30(42)53)37(57)48-26(34(43)54)19-22-13-15-24(41)16-14-22)49-35(55)25(10-7-17-46-39(44)45)47-38(58)33-32(23-8-4-3-5-9-23)51-31-12-6-11-29(40)52(31)33/h3-6,8-9,11-16,21,25-28H,7,10,17-20H2,1-2H3,(H2,42,53)(H2,43,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H4,44,45,46)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide?
(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide has a molecular weight of 820.33 g/mol, XLogP of 1.05, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide is sourced from PubChem (CID 11411817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).