2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid

C39H47N4O9P — CID 10259481

IUPAC2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid
SMILESNC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIInChI=1S/C39H47N4O9P/c40-34(44)22-33-37(48)41-23-26(20-29-11-7-10-27-9-2-3-12-30(27)29)8-6-13-31(28-16-14-25(15-17-28)24-53(50,51)52)32(21-35(45)46)36(47)43-39(38(49)42-33)18-4-1-5-19-39/h2-3,6-7,9-17,26,31-33H,1,4-5,8,18-24H2,(H2,40,44)(H,41,48)(H,42,49)(H,43,47)(H,45,46)(H2,50,51,52)/b13-6+/t26-,31+,32-,33-/m0/s1
InChIKeyYWOITRAWXNSFNB-FETINEJHSA-N
MW746.80 g/mol
LogP3.81
Rot. Bonds9

About 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid

2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid (PubChem CID 10259481) has the molecular formula C39H47N4O9P and a molecular weight of 746.80 g/mol. Its IUPAC name is 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid
PubChem CID10259481
Molecular FormulaC39H47N4O9P
Molecular Weight746.80 g/mol
Exact Mass746.31
IUPAC Name2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid
SMILESNC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIInChI=1S/C39H47N4O9P/c40-34(44)22-33-37(48)41-23-26(20-29-11-7-10-27-9-2-3-12-30(27)29)8-6-13-31(28-16-14-25(15-17-28)24-53(50,51)52)32(21-35(45)46)36(47)43-39(38(49)42-33)18-4-1-5-19-39/h2-3,6-7,9-17,26,31-33H,1,4-5,8,18-24H2,(H2,40,44)(H,41,48)(H,42,49)(H,43,47)(H,45,46)(H2,50,51,52)/b13-6+/t26-,31+,32-,33-/m0/s1
InChIKeyYWOITRAWXNSFNB-FETINEJHSA-N
XLogP3.81
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.80
LogP ≤ 53.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid?
The IUPAC name of 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid (CID 10259481) is 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid?
The canonical SMILES for 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid is NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O.
What is the InChIKey of 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid?
The InChIKey is YWOITRAWXNSFNB-FETINEJHSA-N. The full InChI is InChI=1S/C39H47N4O9P/c40-34(44)22-33-37(48)41-23-26(20-29-11-7-10-27-9-2-3-12-30(27)29)8-6-13-31(28-16-14-25(15-17-28)24-53(50,51)52)32(21-35(45)46)36(47)43-39(38(49)42-33)18-4-1-5-19-39/h2-3,6-7,9-17,26,31-33H,1,4-5,8,18-24H2,(H2,40,44)(H,41,48)(H,42,49)(H,43,47)(H,45,46)(H2,50,51,52)/b13-6+/t26-,31+,32-,33-/m0/s1.
What are the key properties of 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid?
2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid has a molecular weight of 746.80 g/mol, XLogP of 3.81, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-10-[4-(phosphonomethyl)phenyl]-7,16,19-triazaspiro[5.14]icos-11-en-9-yl]acetic acid is sourced from PubChem (CID 10259481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).