N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide

C36H47N5O7S2 — CID 11765467

IUPACN-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N(c2ccccc2)S(C)(=O)=O)cc(N2CCCS2(=O)=O)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H47N5O7S2/c1-26(35(43)38-29-15-8-4-9-16-29)37-25-34(42)33(21-27-13-6-3-7-14-27)39-36(44)28-22-31(40-19-12-20-50(40,47)48)24-32(23-28)41(49(2,45)46)30-17-10-5-11-18-30/h3,5-7,10-11,13-14,17-18,22-24,26,29,33-34,37,42H,4,8-9,12,15-16,19-21,25H2,1-2H3,(H,38,43)(H,39,44)/t26-,33-,34+/m0/s1
InChIKeyXKCQOMCRPGXXFU-SDZVROEXSA-N
MW725.93 g/mol
LogP3.45
Rot. Bonds14

About N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide (PubChem CID 11765467) has the molecular formula C36H47N5O7S2 and a molecular weight of 725.93 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide
PubChem CID11765467
Molecular FormulaC36H47N5O7S2
Molecular Weight725.93 g/mol
Exact Mass725.29
IUPAC NameN-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N(c2ccccc2)S(C)(=O)=O)cc(N2CCCS2(=O)=O)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C36H47N5O7S2/c1-26(35(43)38-29-15-8-4-9-16-29)37-25-34(42)33(21-27-13-6-3-7-14-27)39-36(44)28-22-31(40-19-12-20-50(40,47)48)24-32(23-28)41(49(2,45)46)30-17-10-5-11-18-30/h3,5-7,10-11,13-14,17-18,22-24,26,29,33-34,37,42H,4,8-9,12,15-16,19-21,25H2,1-2H3,(H,38,43)(H,39,44)/t26-,33-,34+/m0/s1
InChIKeyXKCQOMCRPGXXFU-SDZVROEXSA-N
XLogP3.45
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.93
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide with MolForge

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Related Compounds

N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
CID 70346255
N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide
CID 10461757
3-[acetyl(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69358320
3-amino-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69356617
N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69360680
3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359413
1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69358672
N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 75030068
tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360074
4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
CID 69359042
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69360455

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide?
The IUPAC name of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide (CID 11765467) is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N(c2ccccc2)S(C)(=O)=O)cc(N2CCCS2(=O)=O)c1)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide?
The InChIKey is XKCQOMCRPGXXFU-SDZVROEXSA-N. The full InChI is InChI=1S/C36H47N5O7S2/c1-26(35(43)38-29-15-8-4-9-16-29)37-25-34(42)33(21-27-13-6-3-7-14-27)39-36(44)28-22-31(40-19-12-20-50(40,47)48)24-32(23-28)41(49(2,45)46)30-17-10-5-11-18-30/h3,5-7,10-11,13-14,17-18,22-24,26,29,33-34,37,42H,4,8-9,12,15-16,19-21,25H2,1-2H3,(H,38,43)(H,39,44)/t26-,33-,34+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide?
N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide has a molecular weight of 725.93 g/mol, XLogP of 3.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 11765467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).