3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide

C34H53N5O6S2 — CID 177099457

IUPAC3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
SMILESC=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)CC(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C34H53N5O6S2/c1-8-34(7,33(45)38-17-19-47-46-18-16-37-29(41)23(2)3)21-28(20-25(6)30(42)39-24(4)5)32(44)36-15-9-14-35-31(43)27-12-10-26(22-40)11-13-27/h10-13,22,24-25,28H,2,8-9,14-21H2,1,3-7H3,(H,35,43)(H,36,44)(H,37,41)(H,38,45)(H,39,42)
InChIKeyIECAMAUXEXALFQ-UHFFFAOYSA-N
MW691.96 g/mol
LogP3.90
Rot. Bonds23

About 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide

3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide (PubChem CID 177099457) has the molecular formula C34H53N5O6S2 and a molecular weight of 691.96 g/mol. Its IUPAC name is 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
PubChem CID177099457
Molecular FormulaC34H53N5O6S2
Molecular Weight691.96 g/mol
Exact Mass691.34
IUPAC Name3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
SMILESC=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)CC(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C34H53N5O6S2/c1-8-34(7,33(45)38-17-19-47-46-18-16-37-29(41)23(2)3)21-28(20-25(6)30(42)39-24(4)5)32(44)36-15-9-14-35-31(43)27-12-10-26(22-40)11-13-27/h10-13,22,24-25,28H,2,8-9,14-21H2,1,3-7H3,(H,35,43)(H,36,44)(H,37,41)(H,38,45)(H,39,42)
InChIKeyIECAMAUXEXALFQ-UHFFFAOYSA-N
XLogP3.90
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.96
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
The IUPAC name of 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide (CID 177099457) is 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide.
What is the SMILES notation for 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
The canonical SMILES for 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide is C=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)CC(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
The InChIKey is IECAMAUXEXALFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O6S2/c1-8-34(7,33(45)38-17-19-47-46-18-16-37-29(41)23(2)3)21-28(20-25(6)30(42)39-24(4)5)32(44)36-15-9-14-35-31(43)27-12-10-26(22-40)11-13-27/h10-13,22,24-25,28H,2,8-9,14-21H2,1,3-7H3,(H,35,43)(H,36,44)(H,37,41)(H,38,45)(H,39,42).
What are the key properties of 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide has a molecular weight of 691.96 g/mol, XLogP of 3.90, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide is sourced from PubChem (CID 177099457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).