5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid

C30H34N4O8 — CID 73054857

IUPAC5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)N(C)CCO)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O
InChIInChI=1S/C30H34N4O8/c1-17(31-2)27(36)32-23-16-42-26-21(28(37)33(3)12-13-35)6-5-7-24(26)34(29(23)38)15-22-20-10-8-19(30(39)40)14-18(20)9-11-25(22)41-4/h5-11,14,17,23,31,35H,12-13,15-16H2,1-4H3,(H,32,36)(H,39,40)/t17-,23-/m0/s1
InChIKeyKCOWEPRSFVLMKN-SBUREZEXSA-N
MW578.62 g/mol
LogP1.63
Rot. Bonds10

About 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid

5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid (PubChem CID 73054857) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid
PubChem CID73054857
Molecular FormulaC30H34N4O8
Molecular Weight578.62 g/mol
Exact Mass578.24
IUPAC Name5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)N(C)CCO)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O
InChIInChI=1S/C30H34N4O8/c1-17(31-2)27(36)32-23-16-42-26-21(28(37)33(3)12-13-35)6-5-7-24(26)34(29(23)38)15-22-20-10-8-19(30(39)40)14-18(20)9-11-25(22)41-4/h5-11,14,17,23,31,35H,12-13,15-16H2,1-4H3,(H,32,36)(H,39,40)/t17-,23-/m0/s1
InChIKeyKCOWEPRSFVLMKN-SBUREZEXSA-N
XLogP1.63
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid (CID 73054857) is 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)N(C)CCO)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O.
What is the InChIKey of 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid?
The InChIKey is KCOWEPRSFVLMKN-SBUREZEXSA-N. The full InChI is InChI=1S/C30H34N4O8/c1-17(31-2)27(36)32-23-16-42-26-21(28(37)33(3)12-13-35)6-5-7-24(26)34(29(23)38)15-22-20-10-8-19(30(39)40)14-18(20)9-11-25(22)41-4/h5-11,14,17,23,31,35H,12-13,15-16H2,1-4H3,(H,32,36)(H,39,40)/t17-,23-/m0/s1.
What are the key properties of 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid?
5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid has a molecular weight of 578.62 g/mol, XLogP of 1.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-9-[2-hydroxyethyl(methyl)carbamoyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 73054857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).