2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid

C27H37N3O8S2 — CID 91120885

IUPAC2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid
SMILESCCNC(=O)S(=O)(=O)Nc1sc(CC(C)C)cc1-c1ccc(CNC(C(=O)O)(C(=O)CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C27H37N3O8S2/c1-6-28-26(36)40(37,38)30-24-21(14-20(39-24)13-16(2)3)19-9-7-18(8-10-19)15-29-27(17(4)5,25(34)35)22(31)11-12-23(32)33/h7-10,14,16-17,29-30H,6,11-13,15H2,1-5H3,(H,28,36)(H,32,33)(H,34,35)
InChIKeyCUKGDQHIDHAQSU-UHFFFAOYSA-N
MW595.74 g/mol
LogP4.09
Rot. Bonds15

About 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid

2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid (PubChem CID 91120885) has the molecular formula C27H37N3O8S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid
PubChem CID91120885
Molecular FormulaC27H37N3O8S2
Molecular Weight595.74 g/mol
Exact Mass595.20
IUPAC Name2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid
SMILESCCNC(=O)S(=O)(=O)Nc1sc(CC(C)C)cc1-c1ccc(CNC(C(=O)O)(C(=O)CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C27H37N3O8S2/c1-6-28-26(36)40(37,38)30-24-21(14-20(39-24)13-16(2)3)19-9-7-18(8-10-19)15-29-27(17(4)5,25(34)35)22(31)11-12-23(32)33/h7-10,14,16-17,29-30H,6,11-13,15H2,1-5H3,(H,28,36)(H,32,33)(H,34,35)
InChIKeyCUKGDQHIDHAQSU-UHFFFAOYSA-N
XLogP4.09
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid?
The IUPAC name of 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid (CID 91120885) is 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid.
What is the SMILES notation for 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid?
The canonical SMILES for 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid is CCNC(=O)S(=O)(=O)Nc1sc(CC(C)C)cc1-c1ccc(CNC(C(=O)O)(C(=O)CCC(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid?
The InChIKey is CUKGDQHIDHAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O8S2/c1-6-28-26(36)40(37,38)30-24-21(14-20(39-24)13-16(2)3)19-9-7-18(8-10-19)15-29-27(17(4)5,25(34)35)22(31)11-12-23(32)33/h7-10,14,16-17,29-30H,6,11-13,15H2,1-5H3,(H,28,36)(H,32,33)(H,34,35).
What are the key properties of 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid?
2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid has a molecular weight of 595.74 g/mol, XLogP of 4.09, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid is sourced from PubChem (CID 91120885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).