N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide

C33H37N5O5S — CID 67801100

IUPACN-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sccc1C[C@@H](O)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1cccnc1
InChIInChI=1S/C33H37N5O5S/c1-33(2,3)38-32(43)30-22(12-14-44-30)16-27(39)23(15-20-7-6-13-35-19-20)17-28(40)26(18-29(34)41)37-31(42)25-11-10-21-8-4-5-9-24(21)36-25/h4-14,19,23,26-27,39H,15-18H2,1-3H3,(H2,34,41)(H,37,42)(H,38,43)/t23-,26-,27+/m0/s1
InChIKeyHCLMUOICZGVGDN-MSLLRLGPSA-N
MW615.76 g/mol
LogP3.62
Rot. Bonds13

About N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide

N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide (PubChem CID 67801100) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
PubChem CID67801100
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC NameN-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sccc1C[C@@H](O)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1cccnc1
InChIInChI=1S/C33H37N5O5S/c1-33(2,3)38-32(43)30-22(12-14-44-30)16-27(39)23(15-20-7-6-13-35-19-20)17-28(40)26(18-29(34)41)37-31(42)25-11-10-21-8-4-5-9-24(21)36-25/h4-14,19,23,26-27,39H,15-18H2,1-3H3,(H2,34,41)(H,37,42)(H,38,43)/t23-,26-,27+/m0/s1
InChIKeyHCLMUOICZGVGDN-MSLLRLGPSA-N
XLogP3.62
TPSA164.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide (CID 67801100) is N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide is CC(C)(C)NC(=O)c1sccc1C[C@@H](O)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1cccnc1.
What is the InChIKey of N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?
The InChIKey is HCLMUOICZGVGDN-MSLLRLGPSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-33(2,3)38-32(43)30-22(12-14-44-30)16-27(39)23(15-20-7-6-13-35-19-20)17-28(40)26(18-29(34)41)37-31(42)25-11-10-21-8-4-5-9-24(21)36-25/h4-14,19,23,26-27,39H,15-18H2,1-3H3,(H2,34,41)(H,37,42)(H,38,43)/t23-,26-,27+/m0/s1.
What are the key properties of N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?
N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide has a molecular weight of 615.76 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 67801100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).