(3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C28H47N7O7 — CID 11478874

IUPAC(3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H47N7O7/c1-14(2)11-18-28(42)35-10-8-9-19(35)25(39)30-12-20(36)31-17(7)24(38)29-13-21(37)33-22(15(3)4)27(41)34-23(16(5)6)26(40)32-18/h14-19,22-23H,8-13H2,1-7H3,(H,29,38)(H,30,39)(H,31,36)(H,32,40)(H,33,37)(H,34,41)/t17-,18-,19-,22-,23-/m0/s1
InChIKeyHMOQVVSQHRZSGU-PTRTWWQBSA-N
MW593.73 g/mol
LogP-1.46
Rot. Bonds4

About (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 11478874) has the molecular formula C28H47N7O7 and a molecular weight of 593.73 g/mol. Its IUPAC name is (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID11478874
Molecular FormulaC28H47N7O7
Molecular Weight593.73 g/mol
Exact Mass593.35
IUPAC Name(3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H47N7O7/c1-14(2)11-18-28(42)35-10-8-9-19(35)25(39)30-12-20(36)31-17(7)24(38)29-13-21(37)33-22(15(3)4)27(41)34-23(16(5)6)26(40)32-18/h14-19,22-23H,8-13H2,1-7H3,(H,29,38)(H,30,39)(H,31,36)(H,32,40)(H,33,37)(H,34,41)/t17-,18-,19-,22-,23-/m0/s1
InChIKeyHMOQVVSQHRZSGU-PTRTWWQBSA-N
XLogP-1.46
TPSA194.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 11478874) is (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is HMOQVVSQHRZSGU-PTRTWWQBSA-N. The full InChI is InChI=1S/C28H47N7O7/c1-14(2)11-18-28(42)35-10-8-9-19(35)25(39)30-12-20(36)31-17(7)24(38)29-13-21(37)33-22(15(3)4)27(41)34-23(16(5)6)26(40)32-18/h14-19,22-23H,8-13H2,1-7H3,(H,29,38)(H,30,39)(H,31,36)(H,32,40)(H,33,37)(H,34,41)/t17-,18-,19-,22-,23-/m0/s1.
What are the key properties of (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 593.73 g/mol, XLogP of -1.46, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,21S)-15-methyl-3-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 11478874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).