N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C29H43N5O6S — CID 10031327

IUPACN-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C29H43N5O6S/c1-20-7-8-22(24(35)19-34(20)41(38,39)25-6-4-5-13-30-25)31-26(36)23(32-27(37)33-14-16-40-17-15-33)18-29-11-9-21(10-12-29)28(29,2)3/h4-6,13,20-23H,7-12,14-19H2,1-3H3,(H,31,36)(H,32,37)/t20-,21?,22+,23+,29?/m1/s1
InChIKeyWTCANZGRFGLWSN-LUYDZRCASA-N
MW589.76 g/mol
LogP2.33
Rot. Bonds7

About N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 10031327) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID10031327
Molecular FormulaC29H43N5O6S
Molecular Weight589.76 g/mol
Exact Mass589.29
IUPAC NameN-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C29H43N5O6S/c1-20-7-8-22(24(35)19-34(20)41(38,39)25-6-4-5-13-30-25)31-26(36)23(32-27(37)33-14-16-40-17-15-33)18-29-11-9-21(10-12-29)28(29,2)3/h4-6,13,20-23H,7-12,14-19H2,1-3H3,(H,31,36)(H,32,37)/t20-,21?,22+,23+,29?/m1/s1
InChIKeyWTCANZGRFGLWSN-LUYDZRCASA-N
XLogP2.33
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 10031327) is N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC23CCC(CC2)C3(C)C)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is WTCANZGRFGLWSN-LUYDZRCASA-N. The full InChI is InChI=1S/C29H43N5O6S/c1-20-7-8-22(24(35)19-34(20)41(38,39)25-6-4-5-13-30-25)31-26(36)23(32-27(37)33-14-16-40-17-15-33)18-29-11-9-21(10-12-29)28(29,2)3/h4-6,13,20-23H,7-12,14-19H2,1-3H3,(H,31,36)(H,32,37)/t20-,21?,22+,23+,29?/m1/s1.
What are the key properties of N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 589.76 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10031327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).