(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

C48H55N5O9S2 — CID 134144890

IUPAC(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)N(C)C)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H55N5O9S2/c1-33(2)43(47(56)51(5)6)52(63(59,60)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(54)39-18-13-19-40(32-39)46(55)50-29-31-53(44(34(3)4)48(57)58)64(61,62)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44H,28-31H2,1-6H3,(H,49,54)(H,50,55)(H,57,58)/t43-,44-/m1/s1
InChIKeyQGMPTSWHSCMOJI-NDOUMJCMSA-N
MW910.13 g/mol
LogP6.08
Rot. Bonds20

About (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 134144890) has the molecular formula C48H55N5O9S2 and a molecular weight of 910.13 g/mol. Its IUPAC name is (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID134144890
Molecular FormulaC48H55N5O9S2
Molecular Weight910.13 g/mol
Exact Mass909.34
IUPAC Name(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)N(C)C)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H55N5O9S2/c1-33(2)43(47(56)51(5)6)52(63(59,60)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(54)39-18-13-19-40(32-39)46(55)50-29-31-53(44(34(3)4)48(57)58)64(61,62)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44H,28-31H2,1-6H3,(H,49,54)(H,50,55)(H,57,58)/t43-,44-/m1/s1
InChIKeyQGMPTSWHSCMOJI-NDOUMJCMSA-N
XLogP6.08
TPSA190.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.13
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 134144890) is (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)N(C)C)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QGMPTSWHSCMOJI-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H55N5O9S2/c1-33(2)43(47(56)51(5)6)52(63(59,60)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(54)39-18-13-19-40(32-39)46(55)50-29-31-53(44(34(3)4)48(57)58)64(61,62)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44H,28-31H2,1-6H3,(H,49,54)(H,50,55)(H,57,58)/t43-,44-/m1/s1.
What are the key properties of (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 910.13 g/mol, XLogP of 6.08, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 134144890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).