N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide

C44H46N8O8 — CID 101014066

IUPACN-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide
SMILESO=C(CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccccn1)Nc1ccc(NC(=O)CCNC(=O)[C@H](COCc2ccccc2)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C44H46N8O8/c53-39(21-25-47-41(55)37(29-59-27-31-11-3-1-4-12-31)51-43(57)35-15-7-9-23-45-35)49-33-17-19-34(20-18-33)50-40(54)22-26-48-42(56)38(30-60-28-32-13-5-2-6-14-32)52-44(58)36-16-8-10-24-46-36/h1-20,23-24,37-38H,21-22,25-30H2,(H,47,55)(H,48,56)(H,49,53)(H,50,54)(H,51,57)(H,52,58)/t37-,38-/m0/s1
InChIKeySBTHUKSHDZURCM-UWXQCODUSA-N
MW814.90 g/mol
LogP3.40
Rot. Bonds22

About N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide (PubChem CID 101014066) has the molecular formula C44H46N8O8 and a molecular weight of 814.90 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide
PubChem CID101014066
Molecular FormulaC44H46N8O8
Molecular Weight814.90 g/mol
Exact Mass814.34
IUPAC NameN-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide
SMILESO=C(CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccccn1)Nc1ccc(NC(=O)CCNC(=O)[C@H](COCc2ccccc2)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C44H46N8O8/c53-39(21-25-47-41(55)37(29-59-27-31-11-3-1-4-12-31)51-43(57)35-15-7-9-23-45-35)49-33-17-19-34(20-18-33)50-40(54)22-26-48-42(56)38(30-60-28-32-13-5-2-6-14-32)52-44(58)36-16-8-10-24-46-36/h1-20,23-24,37-38H,21-22,25-30H2,(H,47,55)(H,48,56)(H,49,53)(H,50,54)(H,51,57)(H,52,58)/t37-,38-/m0/s1
InChIKeySBTHUKSHDZURCM-UWXQCODUSA-N
XLogP3.40
TPSA218.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.90
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide 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

N-[(2S)-3-hydroxy-1-[[3-[4-[3-[[(2S)-3-hydroxy-2-[(6-tritiopyridine-2-carbonyl)amino]propanoyl]amino]propanoylamino]anilino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-6-tritiopyridine-2-carboxamide
CID 10722774
N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 18666428
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-(2-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 144765894
2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
2-methyl-N-[1-(methylamino)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 171594170
5-methoxy-5-oxo-2-(pyridine-2-carbonylamino)pentanoic acid
CID 82786131
N-[1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]pyridine-2-carboxamide
CID 134998800
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] pyridine-2-carboxylate
CID 7866583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide (CID 101014066) is N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide is O=C(CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccccn1)Nc1ccc(NC(=O)CCNC(=O)[C@H](COCc2ccccc2)NC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide?
The InChIKey is SBTHUKSHDZURCM-UWXQCODUSA-N. The full InChI is InChI=1S/C44H46N8O8/c53-39(21-25-47-41(55)37(29-59-27-31-11-3-1-4-12-31)51-43(57)35-15-7-9-23-45-35)49-33-17-19-34(20-18-33)50-40(54)22-26-48-42(56)38(30-60-28-32-13-5-2-6-14-32)52-44(58)36-16-8-10-24-46-36/h1-20,23-24,37-38H,21-22,25-30H2,(H,47,55)(H,48,56)(H,49,53)(H,50,54)(H,51,57)(H,52,58)/t37-,38-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide has a molecular weight of 814.90 g/mol, XLogP of 3.40, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[3-oxo-3-[4-[3-[[(2S)-3-phenylmethoxy-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoylamino]anilino]propyl]amino]-3-phenylmethoxypropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 101014066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).