1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C35H47ClN6O6S2 — CID 59297680

IUPAC1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C35H47ClN6O6S2/c1-8-37-35(46)31(21(2)3)41-32(43)23(5)38-19-29(14-24-12-13-49-20-24)40-34(45)27-15-26(17-30(18-27)42(6)50(7,47)48)33(44)39-22(4)25-10-9-11-28(36)16-25/h9-13,15-18,20-23,29,31,38H,8,14,19H2,1-7H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)/t22-,23+,29+,31+/m1/s1
InChIKeyIBVJWKSBJIGQPN-GAGCCFQVSA-N
MW747.38 g/mol
LogP3.88
Rot. Bonds17

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 59297680) has the molecular formula C35H47ClN6O6S2 and a molecular weight of 747.38 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID59297680
Molecular FormulaC35H47ClN6O6S2
Molecular Weight747.38 g/mol
Exact Mass746.27
IUPAC Name1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C35H47ClN6O6S2/c1-8-37-35(46)31(21(2)3)41-32(43)23(5)38-19-29(14-24-12-13-49-20-24)40-34(45)27-15-26(17-30(18-27)42(6)50(7,47)48)33(44)39-22(4)25-10-9-11-28(36)16-25/h9-13,15-18,20-23,29,31,38H,8,14,19H2,1-7H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)/t22-,23+,29+,31+/m1/s1
InChIKeyIBVJWKSBJIGQPN-GAGCCFQVSA-N
XLogP3.88
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.38
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 59297680) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(C)C.
What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is IBVJWKSBJIGQPN-GAGCCFQVSA-N. The full InChI is InChI=1S/C35H47ClN6O6S2/c1-8-37-35(46)31(21(2)3)41-32(43)23(5)38-19-29(14-24-12-13-49-20-24)40-34(45)27-15-26(17-30(18-27)42(6)50(7,47)48)33(44)39-22(4)25-10-9-11-28(36)16-25/h9-13,15-18,20-23,29,31,38H,8,14,19H2,1-7H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)/t22-,23+,29+,31+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 747.38 g/mol, XLogP of 3.88, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).