benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate

C45H57N9O8 — CID 10418112

IUPACbenzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCC(N2)C(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)N2C1=O
InChIInChI=1S/C45H57N9O8/c1-3-28(2)38-44(60)54-36(19-12-22-53(54)45(61)62-26-30-15-8-5-9-16-30)39(55)32-17-10-18-33(48-32)40(56)50-35(24-31-25-46-27-47-31)43(59)52-21-11-20-37(52)42(58)49-34(41(57)51-38)23-29-13-6-4-7-14-29/h4-9,13-16,25,27-28,32-38,48H,3,10-12,17-24,26H2,1-2H3,(H,46,47)(H,49,58)(H,50,56)(H,51,57)/t28-,32?,33-,34+,35+,36+,37-,38-/m0/s1
InChIKeyCRTTVEIJWINRPM-XGXJPXAJSA-N
MW852.01 g/mol
LogP2.32
Rot. Bonds8

About benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate

benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate (PubChem CID 10418112) has the molecular formula C45H57N9O8 and a molecular weight of 852.01 g/mol. Its IUPAC name is benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate
PubChem CID10418112
Molecular FormulaC45H57N9O8
Molecular Weight852.01 g/mol
Exact Mass851.43
IUPAC Namebenzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCC(N2)C(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)N2C1=O
InChIInChI=1S/C45H57N9O8/c1-3-28(2)38-44(60)54-36(19-12-22-53(54)45(61)62-26-30-15-8-5-9-16-30)39(55)32-17-10-18-33(48-32)40(56)50-35(24-31-25-46-27-47-31)43(59)52-21-11-20-37(52)42(58)49-34(41(57)51-38)23-29-13-6-4-7-14-29/h4-9,13-16,25,27-28,32-38,48H,3,10-12,17-24,26H2,1-2H3,(H,46,47)(H,49,58)(H,50,56)(H,51,57)/t28-,32?,33-,34+,35+,36+,37-,38-/m0/s1
InChIKeyCRTTVEIJWINRPM-XGXJPXAJSA-N
XLogP2.32
TPSA215.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.01
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate?
The IUPAC name of benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate (CID 10418112) is benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate.
What is the SMILES notation for benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate?
The canonical SMILES for benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCC(N2)C(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)N2C1=O.
What is the InChIKey of benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate?
The InChIKey is CRTTVEIJWINRPM-XGXJPXAJSA-N. The full InChI is InChI=1S/C45H57N9O8/c1-3-28(2)38-44(60)54-36(19-12-22-53(54)45(61)62-26-30-15-8-5-9-16-30)39(55)32-17-10-18-33(48-32)40(56)50-35(24-31-25-46-27-47-31)43(59)52-21-11-20-37(52)42(58)49-34(41(57)51-38)23-29-13-6-4-7-14-29/h4-9,13-16,25,27-28,32-38,48H,3,10-12,17-24,26H2,1-2H3,(H,46,47)(H,49,58)(H,50,56)(H,51,57)/t28-,32?,33-,34+,35+,36+,37-,38-/m0/s1.
What are the key properties of benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate?
benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate has a molecular weight of 852.01 g/mol, XLogP of 2.32, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate is sourced from PubChem (CID 10418112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).