2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide

C43H87N7O2 — CID 11571456

IUPAC2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47/h17,19,39-40H,3-16,18,20-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48)/b19-17-
InChIKeyQWKNUURYULRCCM-ZPHPHTNESA-N
MW734.22 g/mol
LogP9.16
Rot. Bonds39

About 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 11571456) has the molecular formula C43H87N7O2 and a molecular weight of 734.22 g/mol. Its IUPAC name is 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID11571456
Molecular FormulaC43H87N7O2
Molecular Weight734.22 g/mol
Exact Mass733.69
IUPAC Name2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47/h17,19,39-40H,3-16,18,20-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48)/b19-17-
InChIKeyQWKNUURYULRCCM-ZPHPHTNESA-N
XLogP9.16
TPSA165.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.22
LogP ≤ 59.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide (CID 11571456) is 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N.
What is the InChIKey of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is QWKNUURYULRCCM-ZPHPHTNESA-N. The full InChI is InChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47/h17,19,39-40H,3-16,18,20-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48)/b19-17-.
What are the key properties of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 734.22 g/mol, XLogP of 9.16, 39 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 11571456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).