(3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone

C27H42N6O5 — CID 155557036

IUPAC(3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O
InChIInChI=1S/C27H42N6O5/c1-15(2)11-20-25(36)29-14-19(28)24(35)30-17(5)23(34)31-22(13-18-9-7-6-8-10-18)27(38)33-21(12-16(3)4)26(37)32-20/h6-10,15-17,19-22H,11-14,28H2,1-5H3,(H,29,36)(H,30,35)(H,31,34)(H,32,37)(H,33,38)/t17-,19-,20-,21-,22-/m0/s1
InChIKeyLUMOCGCRKADFSL-ZONLJJFTSA-N
MW530.67 g/mol
LogP-0.26
Rot. Bonds6

About (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 155557036) has the molecular formula C27H42N6O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID155557036
Molecular FormulaC27H42N6O5
Molecular Weight530.67 g/mol
Exact Mass530.32
IUPAC Name(3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O
InChIInChI=1S/C27H42N6O5/c1-15(2)11-20-25(36)29-14-19(28)24(35)30-17(5)23(34)31-22(13-18-9-7-6-8-10-18)27(38)33-21(12-16(3)4)26(37)32-20/h6-10,15-17,19-22H,11-14,28H2,1-5H3,(H,29,36)(H,30,35)(H,31,34)(H,32,37)(H,33,38)/t17-,19-,20-,21-,22-/m0/s1
InChIKeyLUMOCGCRKADFSL-ZONLJJFTSA-N
XLogP-0.26
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone (CID 155557036) is (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is LUMOCGCRKADFSL-ZONLJJFTSA-N. The full InChI is InChI=1S/C27H42N6O5/c1-15(2)11-20-25(36)29-14-19(28)24(35)30-17(5)23(34)31-22(13-18-9-7-6-8-10-18)27(38)33-21(12-16(3)4)26(37)32-20/h6-10,15-17,19-22H,11-14,28H2,1-5H3,(H,29,36)(H,30,35)(H,31,34)(H,32,37)(H,33,38)/t17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 530.67 g/mol, XLogP of -0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-15-amino-9-benzyl-12-methyl-3,6-bis(2-methylpropyl)-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 155557036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).