(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide

C40H51N7O8 — CID 71475842

IUPAC(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
SMILESNC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C40H51N7O8/c41-33(48)19-18-30-39(54)47-32(23-25-9-3-1-4-10-25)40(55)46-31(24-26-14-16-28(17-15-26)36(51)27-11-5-2-6-12-27)38(53)43-22-8-7-13-29(37(42)52)44-34(49)20-21-35(50)45-30/h2,5-6,11-12,14-17,20-21,25,29-32H,1,3-4,7-10,13,18-19,22-24H2,(H2,41,48)(H2,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,55)(H,47,54)/b21-20+/t29-,30-,31+,32-/m0/s1
InChIKeyNBNYXFCHNYKOOT-JCBKMTHPSA-N
MW757.89 g/mol
LogP0.98
Rot. Bonds10

About (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide

(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide (PubChem CID 71475842) has the molecular formula C40H51N7O8 and a molecular weight of 757.89 g/mol. Its IUPAC name is (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide.

Molecular Properties

Compound Name(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
PubChem CID71475842
Molecular FormulaC40H51N7O8
Molecular Weight757.89 g/mol
Exact Mass757.38
IUPAC Name(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
SMILESNC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C40H51N7O8/c41-33(48)19-18-30-39(54)47-32(23-25-9-3-1-4-10-25)40(55)46-31(24-26-14-16-28(17-15-26)36(51)27-11-5-2-6-12-27)38(53)43-22-8-7-13-29(37(42)52)44-34(49)20-21-35(50)45-30/h2,5-6,11-12,14-17,20-21,25,29-32H,1,3-4,7-10,13,18-19,22-24H2,(H2,41,48)(H2,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,55)(H,47,54)/b21-20+/t29-,30-,31+,32-/m0/s1
InChIKeyNBNYXFCHNYKOOT-JCBKMTHPSA-N
XLogP0.98
TPSA248.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 50.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The IUPAC name of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide (CID 71475842) is (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide.
What is the SMILES notation for (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The canonical SMILES for (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide is NC(=O)CC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O.
What is the InChIKey of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The InChIKey is NBNYXFCHNYKOOT-JCBKMTHPSA-N. The full InChI is InChI=1S/C40H51N7O8/c41-33(48)19-18-30-39(54)47-32(23-25-9-3-1-4-10-25)40(55)46-31(24-26-14-16-28(17-15-26)36(51)27-11-5-2-6-12-27)38(53)43-22-8-7-13-29(37(42)52)44-34(49)20-21-35(50)45-30/h2,5-6,11-12,14-17,20-21,25,29-32H,1,3-4,7-10,13,18-19,22-24H2,(H2,41,48)(H2,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,55)(H,47,54)/b21-20+/t29-,30-,31+,32-/m0/s1.
What are the key properties of (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
(3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide has a molecular weight of 757.89 g/mol, XLogP of 0.98, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide is sourced from PubChem (CID 71475842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).