N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide

C32H57N5O9 — CID 162814623

About N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide

N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide (PubChem CID 162814623) has the molecular formula C32H57N5O9 and a molecular weight of 655.83 g/mol. Its IUPAC name is N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide
• PubChem CID: 162814623
• Molecular Formula: C32H57N5O9
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.42
• IUPAC Name: N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C32H57N5O9/c1-7-8-9-10-11-12-13-14-15-16-24(40)35-27-21(6)46-32(45)26(20(4)5)37-30(43)25(19(2)3)36-29(42)23(18-39)33-28(41)22(17-38)34-31(27)44/h19-23,25-27,38-39H,7-18H2,1-6H3,(H,33,41)(H,34,44)(H,35,40)(H,36,42)(H,37,43)/t21-,22-,23+,25-,26+,27+/m1/s1
• InChIKey: GIIURBSTZDMMQX-MREPLPOYSA-N
• XLogP: 0.57
• TPSA: 212.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide?

The IUPAC name of N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide (CID 162814623) is N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide.

What is the SMILES notation for N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide?

The canonical SMILES for N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide?

The InChIKey is GIIURBSTZDMMQX-MREPLPOYSA-N. The full InChI is InChI=1S/C32H57N5O9/c1-7-8-9-10-11-12-13-14-15-16-24(40)35-27-21(6)46-32(45)26(20(4)5)37-30(43)25(19(2)3)36-29(42)23(18-39)33-28(41)22(17-38)34-31(27)44/h19-23,25-27,38-39H,7-18H2,1-6H3,(H,33,41)(H,34,44)(H,35,40)(H,36,42)(H,37,43)/t21-,22-,23+,25-,26+,27+/m1/s1.

What are the key properties of N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide?

N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide has a molecular weight of 655.83 g/mol, XLogP of 0.57, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide is sourced from PubChem (CID 162814623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).