(7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C24H37N5O6 — CID 133074472

About (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133074472) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133074472
• Molecular Formula: C24H37N5O6
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.27
• IUPAC Name: (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C24H37N5O6/c1-16(30)21-24(34)29(4)14-15-35-19-9-6-5-8-17(19)22(32)26-18(10-11-20(31)27-21)23(33)25-12-7-13-28(2)3/h5-6,8-9,16,18,21,30H,7,10-15H2,1-4H3,(H,25,33)(H,26,32)(H,27,31)/t16-,18+,21+/m1/s1
• InChIKey: MDAPBXPSCYLJLI-MMOPVJDHSA-N
• XLogP: -0.65
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133074472) is (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is MDAPBXPSCYLJLI-MMOPVJDHSA-N. The full InChI is InChI=1S/C24H37N5O6/c1-16(30)21-24(34)29(4)14-15-35-19-9-6-5-8-17(19)22(32)26-18(10-11-20(31)27-21)23(33)25-12-7-13-28(2)3/h5-6,8-9,16,18,21,30H,7,10-15H2,1-4H3,(H,25,33)(H,26,32)(H,27,31)/t16-,18+,21+/m1/s1.

What are the key properties of (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 491.59 g/mol, XLogP of -0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12S)-N-[3-(dimethylamino)propyl]-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133074472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).