2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C43H64FN13O12 — CID 87087182

IUPAC2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)C2C[C@H](CNC(=O)Cn3cc(CCC[18F])nn3)[C@H](O)C(O)[C@@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C43H64FN13O12/c1-23-37(64)53-31(19-33(59)60)42(69)54-30(17-24-9-3-2-4-10-24)41(68)52-28(40(67)51-29(39(66)50-23)13-8-16-48-43(45)46)12-5-6-15-47-38(65)27-18-25(34(61)36(63)35(27)62)20-49-32(58)22-57-21-26(55-56-57)11-7-14-44/h2-4,9-10,21,23,25,27-31,34-36,61-63H,5-8,11-20,22H2,1H3,(H,47,65)(H,49,58)(H,50,66)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,59,60)(H4,45,46,48)/t23-,25+,27?,28-,29-,30+,31-,34-,35+,36?/m0/s1/i44-1
InChIKeyQIVJISIBJSJHDP-CQNSBCJGSA-N
MW973.06 g/mol
LogP-4.47
Rot. Bonds21

About 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 87087182) has the molecular formula C43H64FN13O12 and a molecular weight of 973.06 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID87087182
Molecular FormulaC43H64FN13O12
Molecular Weight973.06 g/mol
Exact Mass972.48
IUPAC Name2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)C2C[C@H](CNC(=O)Cn3cc(CCC[18F])nn3)[C@H](O)C(O)[C@@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C43H64FN13O12/c1-23-37(64)53-31(19-33(59)60)42(69)54-30(17-24-9-3-2-4-10-24)41(68)52-28(40(67)51-29(39(66)50-23)13-8-16-48-43(45)46)12-5-6-15-47-38(65)27-18-25(34(61)36(63)35(27)62)20-49-32(58)22-57-21-26(55-56-57)11-7-14-44/h2-4,9-10,21,23,25,27-31,34-36,61-63H,5-8,11-20,22H2,1H3,(H,47,65)(H,49,58)(H,50,66)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,59,60)(H4,45,46,48)/t23-,25+,27?,28-,29-,30+,31-,34-,35+,36?/m0/s1/i44-1
InChIKeyQIVJISIBJSJHDP-CQNSBCJGSA-N
XLogP-4.47
TPSA396.80 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.06
LogP ≤ 5-4.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4R,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59247942
2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
CID 24990639
[(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium
CID 167304194
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[4-[[1-(11-trimethoxysilylundecyl)triazol-4-yl]methoxy]phenyl]diazenyl]benzoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 132564181
2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid
CID 139481212
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
3-[[4-[[[3-[3-[4-[3-[4-[(3S,6S,9S,12S,18S,21S,24S,27R)-3-benzyl-12-(carboxymethyl)-18-[3-(diaminomethylideneamino)propyl]-21-[(4-hydroxyphenyl)methyl]-6,25-dimethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-24-yl]butylamino]-3-oxopropyl]triazol-1-yl]propylamino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-7-[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
CID 166743112
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10919651
2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid
CID 10010854
2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
CID 143644799
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 71574453
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 87087182) is 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)C2C[C@H](CNC(=O)Cn3cc(CCC[18F])nn3)[C@H](O)C(O)[C@@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is QIVJISIBJSJHDP-CQNSBCJGSA-N. The full InChI is InChI=1S/C43H64FN13O12/c1-23-37(64)53-31(19-33(59)60)42(69)54-30(17-24-9-3-2-4-10-24)41(68)52-28(40(67)51-29(39(66)50-23)13-8-16-48-43(45)46)12-5-6-15-47-38(65)27-18-25(34(61)36(63)35(27)62)20-49-32(58)22-57-21-26(55-56-57)11-7-14-44/h2-4,9-10,21,23,25,27-31,34-36,61-63H,5-8,11-20,22H2,1H3,(H,47,65)(H,49,58)(H,50,66)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,59,60)(H4,45,46,48)/t23-,25+,27?,28-,29-,30+,31-,34-,35+,36?/m0/s1/i44-1.
What are the key properties of 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 973.06 g/mol, XLogP of -4.47, 21 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,8S,11S,14S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2R,4S,5R)-5-[[[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]acetyl]amino]methyl]-2,3,4-trihydroxycyclohexanecarbonyl]amino]butyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 87087182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).