(5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide

C34H45N7O8 — CID 164889978

IUPAC(5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide
SMILESNCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CCC[C@H]2CC(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-32(45)41-15-3-7-25(41)20-31(44)40-28(21-26-8-4-16-49-26)34(47)38-22-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,44)/b10-9-/t25-,27-,28-/m0/s1
InChIKeyFKNMCPYQRBRXST-QMDVBWERSA-N
MW679.78 g/mol
LogP-0.80
Rot. Bonds8

About (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide

(5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide (PubChem CID 164889978) has the molecular formula C34H45N7O8 and a molecular weight of 679.78 g/mol. Its IUPAC name is (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide.

Molecular Properties

Compound Name(5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide
PubChem CID164889978
Molecular FormulaC34H45N7O8
Molecular Weight679.78 g/mol
Exact Mass679.33
IUPAC Name(5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide
SMILESNCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CCC[C@H]2CC(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-32(45)41-15-3-7-25(41)20-31(44)40-28(21-26-8-4-16-49-26)34(47)38-22-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,44)/b10-9-/t25-,27-,28-/m0/s1
InChIKeyFKNMCPYQRBRXST-QMDVBWERSA-N
XLogP-0.80
TPSA214.20 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide?
The IUPAC name of (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide (CID 164889978) is (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide.
What is the SMILES notation for (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide?
The canonical SMILES for (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide is NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CCC[C@H]2CC(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1.
What is the InChIKey of (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide?
The InChIKey is FKNMCPYQRBRXST-QMDVBWERSA-N. The full InChI is InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-32(45)41-15-3-7-25(41)20-31(44)40-28(21-26-8-4-16-49-26)34(47)38-22-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,44)/b10-9-/t25-,27-,28-/m0/s1.
What are the key properties of (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide?
(5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide has a molecular weight of 679.78 g/mol, XLogP of -0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S,15Z,21S)-N-[2-(2-aminoethoxy)ethyl]-5-(furan-2-ylmethyl)-4,7,14,17,23-pentaoxo-3,6,13,18,22-pentazatricyclo[23.4.0.09,13]nonacosa-1(29),15,25,27-tetraene-21-carboxamide is sourced from PubChem (CID 164889978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).