N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide

C100H148F2N16O12 — CID 161292024

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)cc1
InChIInChI=1S/C37H51F2N5O5.C35H52N6O4.C28H45N5O3/c1-5-29(34(42-32(46)6-2)36(48)44-21-19-43(3)20-22-44)26-13-16-28(17-14-26)41-35(47)30(25-11-9-7-8-10-12-25)23-31(45)37(38,39)27-15-18-33(49-4)40-24-27;1-5-28(33(38-32(43)6-2)35(45)40-22-20-39(4)21-23-40)26-14-16-27(17-15-26)37-34(44)29(25-12-10-8-9-11-13-25)24-31(42)30-18-19-36-41(30)7-3;1-4-23(26(31-24(34)5-2)28(36)33-18-16-32(3)17-19-33)20-12-14-22(15-13-20)30-27(35)25(29)21-10-8-6-7-9-11-21/h13-18,24-25,29-30,34H,5-12,19-23H2,1-4H3,(H,41,47)(H,42,46);14-19,25,28-29,33H,5-13,20-24H2,1-4H3,(H,37,44)(H,38,43);12-15,21,23,25-26H,4-11,16-19,29H2,1-3H3,(H,30,35)(H,31,34)/t29-,30-,34+;28-,29-,33+;23-,25-,26+/m000/s1
InChIKeyVGMASDGMRRGIKL-PTWLVPDXSA-N
MW1804.38 g/mol
LogP13.48
Rot. Bonds36

About N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide

N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide (PubChem CID 161292024) has the molecular formula C100H148F2N16O12 and a molecular weight of 1804.38 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
PubChem CID161292024
Molecular FormulaC100H148F2N16O12
Molecular Weight1804.38 g/mol
Exact Mass1803.14
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)cc1
InChIInChI=1S/C37H51F2N5O5.C35H52N6O4.C28H45N5O3/c1-5-29(34(42-32(46)6-2)36(48)44-21-19-43(3)20-22-44)26-13-16-28(17-14-26)41-35(47)30(25-11-9-7-8-10-12-25)23-31(45)37(38,39)27-15-18-33(49-4)40-24-27;1-5-28(33(38-32(43)6-2)35(45)40-22-20-39(4)21-23-40)26-14-16-27(17-15-26)37-34(44)29(25-12-10-8-9-11-13-25)24-31(42)30-18-19-36-41(30)7-3;1-4-23(26(31-24(34)5-2)28(36)33-18-16-32(3)17-19-33)20-12-14-22(15-13-20)30-27(35)25(29)21-10-8-6-7-9-11-21/h13-18,24-25,29-30,34H,5-12,19-23H2,1-4H3,(H,41,47)(H,42,46);14-19,25,28-29,33H,5-13,20-24H2,1-4H3,(H,37,44)(H,38,43);12-15,21,23,25-26H,4-11,16-19,29H2,1-3H3,(H,30,35)(H,31,34)/t29-,30-,34+;28-,29-,33+;23-,25-,26+/m000/s1
InChIKeyVGMASDGMRRGIKL-PTWLVPDXSA-N
XLogP13.48
TPSA345.35 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.38
LogP ≤ 513.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide 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-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710384
N-(1-(4-methoxybenzyl) piperidin-4-yl)-6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710531
N-((trans)-3-fluoro-1-(4-(pyrrolidin-1-yl)benzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710350
6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(3-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710467
N-(1-(3-fluoro-4-methoxybenzyl) piperidin-4-yl)-6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)nicotinamide
CID 66710480
N-((trans)-3-fluoro-1-(4-(pyrrolidin-1-yl)benzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 68084556
[5-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118378634
6-(4-(4-(4-methylpiperazin-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710318
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 177051382
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 177051518
N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 66710348
N-[3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 66710349

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide (CID 161292024) is N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)cc1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](N)C2CCCCCC2)cc1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?
The InChIKey is VGMASDGMRRGIKL-PTWLVPDXSA-N. The full InChI is InChI=1S/C37H51F2N5O5.C35H52N6O4.C28H45N5O3/c1-5-29(34(42-32(46)6-2)36(48)44-21-19-43(3)20-22-44)26-13-16-28(17-14-26)41-35(47)30(25-11-9-7-8-10-12-25)23-31(45)37(38,39)27-15-18-33(49-4)40-24-27;1-5-28(33(38-32(43)6-2)35(45)40-22-20-39(4)21-23-40)26-14-16-27(17-15-26)37-34(44)29(25-12-10-8-9-11-13-25)24-31(42)30-18-19-36-41(30)7-3;1-4-23(26(31-24(34)5-2)28(36)33-18-16-32(3)17-19-33)20-12-14-22(15-13-20)30-27(35)25(29)21-10-8-6-7-9-11-21/h13-18,24-25,29-30,34H,5-12,19-23H2,1-4H3,(H,41,47)(H,42,46);14-19,25,28-29,33H,5-13,20-24H2,1-4H3,(H,37,44)(H,38,43);12-15,21,23,25-26H,4-11,16-19,29H2,1-3H3,(H,30,35)(H,31,34)/t29-,30-,34+;28-,29-,33+;23-,25-,26+/m000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide has a molecular weight of 1804.38 g/mol, XLogP of 13.48, 36 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 161292024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).