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

C33H40Cl2N4O5S — CID 10258985

IUPACN-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,5-dichloro-N-methylsulfonylanilino)benzamide
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H40Cl2N4O5S/c1-22(32(41)37-27-13-7-4-8-14-27)36-21-31(40)30(16-23-10-5-3-6-11-23)38-33(42)24-12-9-15-28(17-24)39(45(2,43)44)29-19-25(34)18-26(35)20-29/h3,5-6,9-12,15,17-20,22,27,30-31,36,40H,4,7-8,13-14,16,21H2,1-2H3,(H,37,41)(H,38,42)/t22-,30-,31+/m0/s1
InChIKeyZDEXTHTTXHQRPJ-TZJDENGASA-N
MW675.68 g/mol
LogP5.22
Rot. Bonds13

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

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,5-dichloro-N-methylsulfonylanilino)benzamide (PubChem CID 10258985) has the molecular formula C33H40Cl2N4O5S and a molecular weight of 675.68 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-(3,5-dichloro-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-(3,5-dichloro-N-methylsulfonylanilino)benzamide
PubChem CID10258985
Molecular FormulaC33H40Cl2N4O5S
Molecular Weight675.68 g/mol
Exact Mass674.21
IUPAC NameN-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,5-dichloro-N-methylsulfonylanilino)benzamide
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H40Cl2N4O5S/c1-22(32(41)37-27-13-7-4-8-14-27)36-21-31(40)30(16-23-10-5-3-6-11-23)38-33(42)24-12-9-15-28(17-24)39(45(2,43)44)29-19-25(34)18-26(35)20-29/h3,5-6,9-12,15,17-20,22,27,30-31,36,40H,4,7-8,13-14,16,21H2,1-2H3,(H,37,41)(H,38,42)/t22-,30-,31+/m0/s1
InChIKeyZDEXTHTTXHQRPJ-TZJDENGASA-N
XLogP5.22
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.68
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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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-(3,5-dichloro-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-(3,5-dichloro-N-methylsulfonylanilino)benzamide (CID 10258985) is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,5-dichloro-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-(3,5-dichloro-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-(3,5-dichloro-N-methylsulfonylanilino)benzamide is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=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-(3,5-dichloro-N-methylsulfonylanilino)benzamide?
The InChIKey is ZDEXTHTTXHQRPJ-TZJDENGASA-N. The full InChI is InChI=1S/C33H40Cl2N4O5S/c1-22(32(41)37-27-13-7-4-8-14-27)36-21-31(40)30(16-23-10-5-3-6-11-23)38-33(42)24-12-9-15-28(17-24)39(45(2,43)44)29-19-25(34)18-26(35)20-29/h3,5-6,9-12,15,17-20,22,27,30-31,36,40H,4,7-8,13-14,16,21H2,1-2H3,(H,37,41)(H,38,42)/t22-,30-,31+/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-(3,5-dichloro-N-methylsulfonylanilino)benzamide?
N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,5-dichloro-N-methylsulfonylanilino)benzamide has a molecular weight of 675.68 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-(3,5-dichloro-N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10258985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).