N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide

C35H34ClN5O4S2 — CID 46830032

IUPACN-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide
SMILESCN1C(=O)[C@@H](NCC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C35H34ClN5O4S2/c1-41-28-10-6-5-9-27(28)33(21-7-3-2-4-8-21)39-34(35(41)43)37-20-30(42)38-26-14-13-22-17-23-11-12-24(18-25(22)19-26)32(23)40-47(44,45)31-16-15-29(36)46-31/h2-10,13-16,19,23-24,32,34,37,40H,11-12,17-18,20H2,1H3,(H,38,42)/t23-,24+,32-,34+/m1/s1
InChIKeyXHGAAJULAOSPBL-HESMHRRQSA-N
MW688.28 g/mol
LogP5.24
Rot. Bonds8

About N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide

N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide (PubChem CID 46830032) has the molecular formula C35H34ClN5O4S2 and a molecular weight of 688.28 g/mol. Its IUPAC name is N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide
PubChem CID46830032
Molecular FormulaC35H34ClN5O4S2
Molecular Weight688.28 g/mol
Exact Mass687.17
IUPAC NameN-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide
SMILESCN1C(=O)[C@@H](NCC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C35H34ClN5O4S2/c1-41-28-10-6-5-9-27(28)33(21-7-3-2-4-8-21)39-34(35(41)43)37-20-30(42)38-26-14-13-22-17-23-11-12-24(18-25(22)19-26)32(23)40-47(44,45)31-16-15-29(36)46-31/h2-10,13-16,19,23-24,32,34,37,40H,11-12,17-18,20H2,1H3,(H,38,42)/t23-,24+,32-,34+/m1/s1
InChIKeyXHGAAJULAOSPBL-HESMHRRQSA-N
XLogP5.24
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.28
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide?
The IUPAC name of N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide (CID 46830032) is N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide.
What is the SMILES notation for N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide?
The canonical SMILES for N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide is CN1C(=O)[C@@H](NCC(=O)Nc2ccc3c(c2)C[C@@H]2CC[C@H](C3)[C@H]2NS(=O)(=O)c2ccc(Cl)s2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide?
The InChIKey is XHGAAJULAOSPBL-HESMHRRQSA-N. The full InChI is InChI=1S/C35H34ClN5O4S2/c1-41-28-10-6-5-9-27(28)33(21-7-3-2-4-8-21)39-34(35(41)43)37-20-30(42)38-26-14-13-22-17-23-11-12-24(18-25(22)19-26)32(23)40-47(44,45)31-16-15-29(36)46-31/h2-10,13-16,19,23-24,32,34,37,40H,11-12,17-18,20H2,1H3,(H,38,42)/t23-,24+,32-,34+/m1/s1.
What are the key properties of N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide?
N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide has a molecular weight of 688.28 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide is sourced from PubChem (CID 46830032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).