1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide

C25H46N6O3 — CID 139565568

IUPAC1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)CCCC/C(N)=C/N(N)CCCCNC=O)C1CCCCC1
InChIInChI=1S/C25H46N6O3/c1-20(21-10-3-2-4-11-21)29-25(34)23-13-9-17-31(23)24(33)14-6-5-12-22(26)18-30(27)16-8-7-15-28-19-32/h18-21,23H,2-17,26-27H2,1H3,(H,28,32)(H,29,34)/b22-18-
InChIKeyNKNLEPSSVXVGIA-PYCFMQQDSA-N
MW478.68 g/mol
LogP2.12
Rot. Bonds15

About 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide

1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide (PubChem CID 139565568) has the molecular formula C25H46N6O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide
PubChem CID139565568
Molecular FormulaC25H46N6O3
Molecular Weight478.68 g/mol
Exact Mass478.36
IUPAC Name1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)CCCC/C(N)=C/N(N)CCCCNC=O)C1CCCCC1
InChIInChI=1S/C25H46N6O3/c1-20(21-10-3-2-4-11-21)29-25(34)23-13-9-17-31(23)24(33)14-6-5-12-22(26)18-30(27)16-8-7-15-28-19-32/h18-21,23H,2-17,26-27H2,1H3,(H,28,32)(H,29,34)/b22-18-
InChIKeyNKNLEPSSVXVGIA-PYCFMQQDSA-N
XLogP2.12
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide (CID 139565568) is 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)CCCC/C(N)=C/N(N)CCCCNC=O)C1CCCCC1.
What is the InChIKey of 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide?
The InChIKey is NKNLEPSSVXVGIA-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H46N6O3/c1-20(21-10-3-2-4-11-21)29-25(34)23-13-9-17-31(23)24(33)14-6-5-12-22(26)18-30(27)16-8-7-15-28-19-32/h18-21,23H,2-17,26-27H2,1H3,(H,28,32)(H,29,34)/b22-18-.
What are the key properties of 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide?
1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 2.12, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-6-amino-7-[amino(4-formamidobutyl)amino]hept-6-enoyl]-N-(1-cyclohexylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139565568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).