2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide

C39H63N10O10PS — CID 10700905

About 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide

2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide (PubChem CID 10700905) has the molecular formula C39H63N10O10PS and a molecular weight of 895.03 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide
• PubChem CID: 10700905
• Molecular Formula: C39H63N10O10PS
• Molecular Weight: 895.03 g/mol
• Exact Mass: 894.42
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide
• SMILES: CC(=O)N[C@H]1CSCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(N(C)C)N(C)C)cc2)NC1=O
• InChI: InChI=1S/C39H63N10O10PS/c1-22(2)32-38(56)44-28(20-31(40)51)35(53)46-33(23(3)4)39(57)49-17-10-11-30(49)37(55)41-16-18-61-21-29(42-24(5)50)36(54)43-27(34(52)45-32)19-25-12-14-26(15-13-25)59-60(58,47(6)7)48(8)9/h12-15,22-23,27-30,32-33H,10-11,16-21H2,1-9H3,(H2,40,51)(H,41,55)(H,42,50)(H,43,54)(H,44,56)(H,45,52)(H,46,53)/t27-,28-,29-,30-,32-,33-/m0/s1
• InChIKey: GEQOSEMJHNSFGI-AUGOOFKYSA-N
• XLogP: -0.68
• TPSA: 270.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.03
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide?

The IUPAC name of 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide (CID 10700905) is 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide.

What is the SMILES notation for 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide?

The canonical SMILES for 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide is CC(=O)N[C@H]1CSCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(N(C)C)N(C)C)cc2)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide?

The InChIKey is GEQOSEMJHNSFGI-AUGOOFKYSA-N. The full InChI is InChI=1S/C39H63N10O10PS/c1-22(2)32-38(56)44-28(20-31(40)51)35(53)46-33(23(3)4)39(57)49-17-10-11-30(49)37(55)41-16-18-61-21-29(42-24(5)50)36(54)43-27(34(52)45-32)19-25-12-14-26(15-13-25)59-60(58,47(6)7)48(8)9/h12-15,22-23,27-30,32-33H,10-11,16-21H2,1-9H3,(H2,40,51)(H,41,55)(H,42,50)(H,43,54)(H,44,56)(H,45,52)(H,46,53)/t27-,28-,29-,30-,32-,33-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide?

2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide has a molecular weight of 895.03 g/mol, XLogP of -0.68, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,22S)-15-acetamido-12-[[4-[bis(dimethylamino)phosphoryloxy]phenyl]methyl]-2,5,8,11,14,21-hexaoxo-3,9-di(propan-2-yl)-17-thia-1,4,7,10,13,20-hexazabicyclo[20.3.0]pentacosan-6-yl]acetamide is sourced from PubChem (CID 10700905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).