methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate

C27H29N3O4 — CID 72949644

IUPACmethyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3c(C(=O)OC)cccc23)C1=O
InChIInChI=1S/C27H29N3O4/c1-17(28-2)25(31)29-23-15-14-18-8-4-5-13-24(18)30(26(23)32)16-19-9-6-11-21-20(19)10-7-12-22(21)27(33)34-3/h4-13,17,23,28H,14-16H2,1-3H3,(H,29,31)/t17-,23-/m0/s1
InChIKeyZMCLFMIXCOGDJH-SBUREZEXSA-N
MW459.55 g/mol
LogP3.20
Rot. Bonds6

About methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate

methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate (PubChem CID 72949644) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate
PubChem CID72949644
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namemethyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3c(C(=O)OC)cccc23)C1=O
InChIInChI=1S/C27H29N3O4/c1-17(28-2)25(31)29-23-15-14-18-8-4-5-13-24(18)30(26(23)32)16-19-9-6-11-21-20(19)10-7-12-22(21)27(33)34-3/h4-13,17,23,28H,14-16H2,1-3H3,(H,29,31)/t17-,23-/m0/s1
InChIKeyZMCLFMIXCOGDJH-SBUREZEXSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate (CID 72949644) is methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3c(C(=O)OC)cccc23)C1=O.
What is the InChIKey of methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate?
The InChIKey is ZMCLFMIXCOGDJH-SBUREZEXSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17(28-2)25(31)29-23-15-14-18-8-4-5-13-24(18)30(26(23)32)16-19-9-6-11-21-20(19)10-7-12-22(21)27(33)34-3/h4-13,17,23,28H,14-16H2,1-3H3,(H,29,31)/t17-,23-/m0/s1.
What are the key properties of methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate?
methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-1-carboxylate is sourced from PubChem (CID 72949644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).