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

C77H121N20O24P3 — CID 166743112

About 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

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 (PubChem CID 166743112) has the molecular formula C77H121N20O24P3 and a molecular weight of 1803.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166743112
• Molecular Formula: C77H121N20O24P3
• Molecular Weight: 1803.85 g/mol
• Exact Mass: 1802.81
• IUPAC Name: 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
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC(=O)CCc2cn(CCCNC(=O)CCP(=O)(O)CN3CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)O)CC3)nn2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C77H121N20O24P3/c1-50(2)41-57-71(110)84-51(3)69(108)89-60(43-52-13-6-5-7-14-52)75(114)97-31-11-17-62(97)76(115)92(4)61(74(113)88-58(42-53-18-21-55(98)22-19-53)72(111)86-56(15-10-28-82-77(78)79)70(109)83-45-65(101)85-59(44-68(106)107)73(112)87-57)16-8-9-27-80-63(99)23-20-54-46-96(91-90-54)30-12-29-81-64(100)24-38-122(116,117)47-93-32-34-94(48-123(118,119)39-25-66(102)103)36-37-95(35-33-93)49-124(120,121)40-26-67(104)105/h5-7,13-14,18-19,21-22,46,50-51,56-62,98H,8-12,15-17,20,23-45,47-49H2,1-4H3,(H,80,99)(H,81,100)(H,83,109)(H,84,110)(H,85,101)(H,86,111)(H,87,112)(H,88,113)(H,89,108)(H,102,103)(H,104,105)(H,106,107)(H,116,117)(H,118,119)(H,120,121)(H4,78,79,82)/t51-,56-,57-,58-,59-,60-,61-,62+/m0/s1
• InChIKey: OCZAGGPQAJUJKP-QYNYWTGVSA-N
• XLogP: -2.41
• TPSA: 651.38 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.85
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC(=O)CCc2cn(CCCNC(=O)CCP(=O)(O)CN3CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)O)CC3)nn2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 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?

The InChIKey is OCZAGGPQAJUJKP-QYNYWTGVSA-N. The full InChI is InChI=1S/C77H121N20O24P3/c1-50(2)41-57-71(110)84-51(3)69(108)89-60(43-52-13-6-5-7-14-52)75(114)97-31-11-17-62(97)76(115)92(4)61(74(113)88-58(42-53-18-21-55(98)22-19-53)72(111)86-56(15-10-28-82-77(78)79)70(109)83-45-65(101)85-59(44-68(106)107)73(112)87-57)16-8-9-27-80-63(99)23-20-54-46-96(91-90-54)30-12-29-81-64(100)24-38-122(116,117)47-93-32-34-94(48-123(118,119)39-25-66(102)103)36-37-95(35-33-93)49-124(120,121)40-26-67(104)105/h5-7,13-14,18-19,21-22,46,50-51,56-62,98H,8-12,15-17,20,23-45,47-49H2,1-4H3,(H,80,99)(H,81,100)(H,83,109)(H,84,110)(H,85,101)(H,86,111)(H,87,112)(H,88,113)(H,89,108)(H,102,103)(H,104,105)(H,106,107)(H,116,117)(H,118,119)(H,120,121)(H4,78,79,82)/t51-,56-,57-,58-,59-,60-,61-,62+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1803.85 g/mol, XLogP of -2.41, 39 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166743112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).