(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide

C35H52N4O4 — CID 122193073

IUPAC(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C35H52N4O4/c1-4-5-6-7-8-9-13-20-32(41)39-25-16-23-35(39,26-28-17-11-10-12-18-28)34(43)38-30-19-14-15-24-36-31(40)22-21-29(27(2)3)37-33(30)42/h10-12,14,17-19,21-22,27,29-30H,4-9,13,15-16,20,23-26H2,1-3H3,(H,36,40)(H,37,42)(H,38,43)/b19-14+,22-21+/t29-,30+,35+/m1/s1
InChIKeyCFZJYOUKLAJCMM-POWDOBCOSA-N
MW592.83 g/mol
LogP4.99
Rot. Bonds13

About (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide

(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide (PubChem CID 122193073) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide
PubChem CID122193073
Molecular FormulaC35H52N4O4
Molecular Weight592.83 g/mol
Exact Mass592.40
IUPAC Name(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C35H52N4O4/c1-4-5-6-7-8-9-13-20-32(41)39-25-16-23-35(39,26-28-17-11-10-12-18-28)34(43)38-30-19-14-15-24-36-31(40)22-21-29(27(2)3)37-33(30)42/h10-12,14,17-19,21-22,27,29-30H,4-9,13,15-16,20,23-26H2,1-3H3,(H,36,40)(H,37,42)(H,38,43)/b19-14+,22-21+/t29-,30+,35+/m1/s1
InChIKeyCFZJYOUKLAJCMM-POWDOBCOSA-N
XLogP4.99
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.83
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide (CID 122193073) is (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide is CCCCCCCCCC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide?
The InChIKey is CFZJYOUKLAJCMM-POWDOBCOSA-N. The full InChI is InChI=1S/C35H52N4O4/c1-4-5-6-7-8-9-13-20-32(41)39-25-16-23-35(39,26-28-17-11-10-12-18-28)34(43)38-30-19-14-15-24-36-31(40)22-21-29(27(2)3)37-33(30)42/h10-12,14,17-19,21-22,27,29-30H,4-9,13,15-16,20,23-26H2,1-3H3,(H,36,40)(H,37,42)(H,38,43)/b19-14+,22-21+/t29-,30+,35+/m1/s1.
What are the key properties of (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide?
(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide has a molecular weight of 592.83 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122193073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).