propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate

C27H35N2O8P — CID 130324157

About propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324157) has the molecular formula C27H35N2O8P and a molecular weight of 546.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
• PubChem CID: 130324157
• Molecular Formula: C27H35N2O8P
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.21
• IUPAC Name: propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
• SMILES: COCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
• InChI: InChI=1S/C27H35N2O8P/c1-16(2)36-27(30)17(3)28-38(31,15-32-4)37-26-21-13-29-9-8-19-11-24-25(35-14-34-24)12-20(19)22(29)10-18(21)6-7-23(26)33-5/h6-7,11-12,16-17,22H,8-10,13-15H2,1-5H3,(H,28,31)/t17-,22?,38?/m0/s1
• InChIKey: FWOBESGAARMBDM-HLBDHCMNSA-N
• XLogP: 4.18
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324157) is propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(OC)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4.

What is the InChIKey of propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?

The InChIKey is FWOBESGAARMBDM-HLBDHCMNSA-N. The full InChI is InChI=1S/C27H35N2O8P/c1-16(2)36-27(30)17(3)28-38(31,15-32-4)37-26-21-13-29-9-8-19-11-24-25(35-14-34-24)12-20(19)22(29)10-18(21)6-7-23(26)33-5/h6-7,11-12,16-17,22H,8-10,13-15H2,1-5H3,(H,28,31)/t17-,22?,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 546.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).