(2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide

C31H37N7O9 — CID 46938699

IUPAC(2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
SMILESNC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/C(=O)N1
InChIInChI=1S/C31H37N7O9/c32-28(41)22-4-1-13-33-29(42)23(15-19-7-9-20(10-8-19)38(45)46)36-31(44)25(17-21-3-2-14-47-21)37-30(43)24(16-18-5-6-18)35-27(40)12-11-26(39)34-22/h2-3,7-12,14,18,22-25H,1,4-6,13,15-17H2,(H2,32,41)(H,33,42)(H,34,39)(H,35,40)(H,36,44)(H,37,43)/b12-11+/t22-,23-,24-,25-/m0/s1
InChIKeyUUIIGTUSAZBSFQ-GTEOFLRFSA-N
MW651.68 g/mol
LogP-0.34
Rot. Bonds8

About (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide

(2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (PubChem CID 46938699) has the molecular formula C31H37N7O9 and a molecular weight of 651.68 g/mol. Its IUPAC name is (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
PubChem CID46938699
Molecular FormulaC31H37N7O9
Molecular Weight651.68 g/mol
Exact Mass651.27
IUPAC Name(2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
SMILESNC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/C(=O)N1
InChIInChI=1S/C31H37N7O9/c32-28(41)22-4-1-13-33-29(42)23(15-19-7-9-20(10-8-19)38(45)46)36-31(44)25(17-21-3-2-14-47-21)37-30(43)24(16-18-5-6-18)35-27(40)12-11-26(39)34-22/h2-3,7-12,14,18,22-25H,1,4-6,13,15-17H2,(H2,32,41)(H,33,42)(H,34,39)(H,35,40)(H,36,44)(H,37,43)/b12-11+/t22-,23-,24-,25-/m0/s1
InChIKeyUUIIGTUSAZBSFQ-GTEOFLRFSA-N
XLogP-0.34
TPSA244.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The IUPAC name of (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (CID 46938699) is (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide.
What is the SMILES notation for (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The canonical SMILES for (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is NC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/C(=O)N1.
What is the InChIKey of (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The InChIKey is UUIIGTUSAZBSFQ-GTEOFLRFSA-N. The full InChI is InChI=1S/C31H37N7O9/c32-28(41)22-4-1-13-33-29(42)23(15-19-7-9-20(10-8-19)38(45)46)36-31(44)25(17-21-3-2-14-47-21)37-30(43)24(16-18-5-6-18)35-27(40)12-11-26(39)34-22/h2-3,7-12,14,18,22-25H,1,4-6,13,15-17H2,(H2,32,41)(H,33,42)(H,34,39)(H,35,40)(H,36,44)(H,37,43)/b12-11+/t22-,23-,24-,25-/m0/s1.
What are the key properties of (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
(2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide has a molecular weight of 651.68 g/mol, XLogP of -0.34, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,14S,17E)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is sourced from PubChem (CID 46938699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).