N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide

C26H37N5O8S — CID 56658702

IUPACN-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
SMILESCC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C26H37N5O8S/c1-14(2)9-17-22(35)29-18(10-16-7-5-4-6-8-16)26(39)40-13-21(27-15(3)34)25(38)31-20(12-33)24(37)30-19(11-32)23(36)28-17/h4-8,14,17-21,32-33H,9-13H2,1-3H3,(H,27,34)(H,28,36)(H,29,35)(H,30,37)(H,31,38)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyNITORXWTOQDAKV-SXYSDOLCSA-N
MW579.68 g/mol
LogP-2.02
Rot. Bonds7

About N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide

N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide (PubChem CID 56658702) has the molecular formula C26H37N5O8S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
PubChem CID56658702
Molecular FormulaC26H37N5O8S
Molecular Weight579.68 g/mol
Exact Mass579.24
IUPAC NameN-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
SMILESCC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C26H37N5O8S/c1-14(2)9-17-22(35)29-18(10-16-7-5-4-6-8-16)26(39)40-13-21(27-15(3)34)25(38)31-20(12-33)24(37)30-19(11-32)23(36)28-17/h4-8,14,17-21,32-33H,9-13H2,1-3H3,(H,27,34)(H,28,36)(H,29,35)(H,30,37)(H,31,38)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyNITORXWTOQDAKV-SXYSDOLCSA-N
XLogP-2.02
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide 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 N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The IUPAC name of N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide (CID 56658702) is N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide.
What is the SMILES notation for N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The canonical SMILES for N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide is CC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
The InChIKey is NITORXWTOQDAKV-SXYSDOLCSA-N. The full InChI is InChI=1S/C26H37N5O8S/c1-14(2)9-17-22(35)29-18(10-16-7-5-4-6-8-16)26(39)40-13-21(27-15(3)34)25(38)31-20(12-33)24(37)30-19(11-32)23(36)28-17/h4-8,14,17-21,32-33H,9-13H2,1-3H3,(H,27,34)(H,28,36)(H,29,35)(H,30,37)(H,31,38)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide?
N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide has a molecular weight of 579.68 g/mol, XLogP of -2.02, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,12S,15R)-3-benzyl-9,12-bis(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide is sourced from PubChem (CID 56658702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).