(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide

C50H58Cl2F2N8O8S2 — CID 159431916

IUPAC(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
SMILESC[C@H](NS(=O)(=O)N1CC1)C(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc(-c2ccc(N(C(=O)[C@@H](C)NS(=O)(=O)N3CC3)C(C(=O)NC3CCCCC3)c3ccccc3Cl)cc2F)cc1Cl
InChIInChI=1S/C50H58Cl2F2N8O8S2/c1-31(57-71(67,68)59-24-25-59)49(65)61(37-17-11-12-34(53)29-37)46(48(64)56-36-15-7-4-8-16-36)41-22-20-33(28-43(41)52)39-23-21-38(30-44(39)54)62(50(66)32(2)58-72(69,70)60-26-27-60)45(40-18-9-10-19-42(40)51)47(63)55-35-13-5-3-6-14-35/h9-12,17-23,28-32,35-36,45-46,57-58H,3-8,13-16,24-27H2,1-2H3,(H,55,63)(H,56,64)/t31-,32+,45?,46+/m0/s1
InChIKeyLRBYNWDVXSELNF-VTAAQUOPSA-N
MW1072.10 g/mol
LogP7.06
Rot. Bonds19

About (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide

(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide (PubChem CID 159431916) has the molecular formula C50H58Cl2F2N8O8S2 and a molecular weight of 1072.10 g/mol. Its IUPAC name is (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
PubChem CID159431916
Molecular FormulaC50H58Cl2F2N8O8S2
Molecular Weight1072.10 g/mol
Exact Mass1070.32
IUPAC Name(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
SMILESC[C@H](NS(=O)(=O)N1CC1)C(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc(-c2ccc(N(C(=O)[C@@H](C)NS(=O)(=O)N3CC3)C(C(=O)NC3CCCCC3)c3ccccc3Cl)cc2F)cc1Cl
InChIInChI=1S/C50H58Cl2F2N8O8S2/c1-31(57-71(67,68)59-24-25-59)49(65)61(37-17-11-12-34(53)29-37)46(48(64)56-36-15-7-4-8-16-36)41-22-20-33(28-43(41)52)39-23-21-38(30-44(39)54)62(50(66)32(2)58-72(69,70)60-26-27-60)45(40-18-9-10-19-42(40)51)47(63)55-35-13-5-3-6-14-35/h9-12,17-23,28-32,35-36,45-46,57-58H,3-8,13-16,24-27H2,1-2H3,(H,55,63)(H,56,64)/t31-,32+,45?,46+/m0/s1
InChIKeyLRBYNWDVXSELNF-VTAAQUOPSA-N
XLogP7.06
TPSA197.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.10
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2S)-2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2R)-2-(N-[2-(aziridin-1-ylsulfonylamino)acetyl]-3-fluoroanilino)-2-(2-chlorophenyl)-N-cyclohexylacetamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide;(2S)-2-(aziridin-1-ylsulfonylamino)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide
CID 161017029
[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 137496903
3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 130470358
2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
CID 137496984
1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 137496877
N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 137496991
2-amino-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)prop-2-enamide
CID 156686109
(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 160553412
(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 137439946
tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 163746579
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
CID 137440087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide (CID 159431916) is (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide is C[C@H](NS(=O)(=O)N1CC1)C(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc(-c2ccc(N(C(=O)[C@@H](C)NS(=O)(=O)N3CC3)C(C(=O)NC3CCCCC3)c3ccccc3Cl)cc2F)cc1Cl.
What is the InChIKey of (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is LRBYNWDVXSELNF-VTAAQUOPSA-N. The full InChI is InChI=1S/C50H58Cl2F2N8O8S2/c1-31(57-71(67,68)59-24-25-59)49(65)61(37-17-11-12-34(53)29-37)46(48(64)56-36-15-7-4-8-16-36)41-22-20-33(28-43(41)52)39-23-21-38(30-44(39)54)62(50(66)32(2)58-72(69,70)60-26-27-60)45(40-18-9-10-19-42(40)51)47(63)55-35-13-5-3-6-14-35/h9-12,17-23,28-32,35-36,45-46,57-58H,3-8,13-16,24-27H2,1-2H3,(H,55,63)(H,56,64)/t31-,32+,45?,46+/m0/s1.
What are the key properties of (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide?
(2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 1072.10 g/mol, XLogP of 7.06, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aziridin-1-ylsulfonylamino)-N-[(1R)-1-[4-[4-[[(2R)-2-(aziridin-1-ylsulfonylamino)propanoyl]-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]amino]-2-fluorophenyl]-2-chlorophenyl]-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 159431916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).