(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide

C25H33N5O6 — CID 140782366

IUPAC(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide
SMILESCOC[C@@H](C(=O)NCc1cccc2ccccc12)C(CC(N)=O)(NC(=O)CN1CCOCC1)C(N)=O
InChIInChI=1S/C25H33N5O6/c1-35-16-20(23(33)28-14-18-7-4-6-17-5-2-3-8-19(17)18)25(24(27)34,13-21(26)31)29-22(32)15-30-9-11-36-12-10-30/h2-8,20H,9-16H2,1H3,(H2,26,31)(H2,27,34)(H,28,33)(H,29,32)/t20-,25?/m0/s1
InChIKeyWJVYVXSOPTWMGR-JINQPTGOSA-N
MW499.57 g/mol
LogP-0.73
Rot. Bonds12

About (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide

(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide (PubChem CID 140782366) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide
PubChem CID140782366
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Name(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide
SMILESCOC[C@@H](C(=O)NCc1cccc2ccccc12)C(CC(N)=O)(NC(=O)CN1CCOCC1)C(N)=O
InChIInChI=1S/C25H33N5O6/c1-35-16-20(23(33)28-14-18-7-4-6-17-5-2-3-8-19(17)18)25(24(27)34,13-21(26)31)29-22(32)15-30-9-11-36-12-10-30/h2-8,20H,9-16H2,1H3,(H2,26,31)(H2,27,34)(H,28,33)(H,29,32)/t20-,25?/m0/s1
InChIKeyWJVYVXSOPTWMGR-JINQPTGOSA-N
XLogP-0.73
TPSA166.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
CID 129071788
(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide
CID 140782380
N-[2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55495315
2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-N-(naphthalen-1-ylmethyl)benzamide
CID 163231482
N-(2-methoxyethyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 31001505
(2S)-N-[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-N'-methyl-2-(3-morpholin-4-yl-2-oxopropyl)butanediamide
CID 160841387
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-naphthalen-1-ylpropanamide
CID 53278818
(2S)-2-amino-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 139397810
N-(2-morpholin-4-yl-1-phenylethyl)-2-naphthalen-1-ylacetamide
CID 18166740
3-amino-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]butanamide;dihydrochloride
CID 119865260
2-(4-methylphenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 27887322
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide?
The IUPAC name of (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide (CID 140782366) is (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide.
What is the SMILES notation for (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide?
The canonical SMILES for (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide is COC[C@@H](C(=O)NCc1cccc2ccccc12)C(CC(N)=O)(NC(=O)CN1CCOCC1)C(N)=O.
What is the InChIKey of (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide?
The InChIKey is WJVYVXSOPTWMGR-JINQPTGOSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-35-16-20(23(33)28-14-18-7-4-6-17-5-2-3-8-19(17)18)25(24(27)34,13-21(26)31)29-22(32)15-30-9-11-36-12-10-30/h2-8,20H,9-16H2,1H3,(H2,26,31)(H2,27,34)(H,28,33)(H,29,32)/t20-,25?/m0/s1.
What are the key properties of (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide?
(3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide has a molecular weight of 499.57 g/mol, XLogP of -0.73, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-2-[(2-morpholin-4-ylacetyl)amino]-3-N-(naphthalen-1-ylmethyl)butane-1,2,3-tricarboxamide is sourced from PubChem (CID 140782366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).