tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate

C32H61N5O4 — CID 140537601

IUPACtert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate
SMILESCC/C=C\CCC(=O)N(CCCN)CCCCN(CCCN(CCCN)C(=O)CC/C=C\CC)C(=O)OC(C)(C)C
InChIInChI=1S/C32H61N5O4/c1-6-8-10-12-19-29(38)35(25-16-21-33)23-14-15-24-37(31(40)41-32(3,4)5)28-18-27-36(26-17-22-34)30(39)20-13-11-9-7-2/h8-11H,6-7,12-28,33-34H2,1-5H3/b10-8-,11-9-
InChIKeyRYYGMNOPPXDBPY-WGEIWTTOSA-N
MW579.87 g/mol
LogP5.24
Rot. Bonds23

About tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate

tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate (PubChem CID 140537601) has the molecular formula C32H61N5O4 and a molecular weight of 579.87 g/mol. Its IUPAC name is tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate
PubChem CID140537601
Molecular FormulaC32H61N5O4
Molecular Weight579.87 g/mol
Exact Mass579.47
IUPAC Nametert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate
SMILESCC/C=C\CCC(=O)N(CCCN)CCCCN(CCCN(CCCN)C(=O)CC/C=C\CC)C(=O)OC(C)(C)C
InChIInChI=1S/C32H61N5O4/c1-6-8-10-12-19-29(38)35(25-16-21-33)23-14-15-24-37(31(40)41-32(3,4)5)28-18-27-36(26-17-22-34)30(39)20-13-11-9-7-2/h8-11H,6-7,12-28,33-34H2,1-5H3/b10-8-,11-9-
InChIKeyRYYGMNOPPXDBPY-WGEIWTTOSA-N
XLogP5.24
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate (CID 140537601) is tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate is CC/C=C\CCC(=O)N(CCCN)CCCCN(CCCN(CCCN)C(=O)CC/C=C\CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate?
The InChIKey is RYYGMNOPPXDBPY-WGEIWTTOSA-N. The full InChI is InChI=1S/C32H61N5O4/c1-6-8-10-12-19-29(38)35(25-16-21-33)23-14-15-24-37(31(40)41-32(3,4)5)28-18-27-36(26-17-22-34)30(39)20-13-11-9-7-2/h8-11H,6-7,12-28,33-34H2,1-5H3/b10-8-,11-9-.
What are the key properties of tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate?
tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate has a molecular weight of 579.87 g/mol, XLogP of 5.24, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate is sourced from PubChem (CID 140537601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).