6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide

C39H71N5O4 — CID 142189684

IUPAC6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide
SMILESC=C(NC(CC)C(C)=O)C(CC)N(CCCC)C(=C)C(=O)C(CC1CCCCC1)NC(=O)C(C)CCCCNC(=O)C(C)CCCCN
InChIInChI=1S/C39H71N5O4/c1-9-12-26-44(36(11-3)30(6)42-34(10-2)32(8)45)31(7)37(46)35(27-33-22-14-13-15-23-33)43-39(48)29(5)21-17-19-25-41-38(47)28(4)20-16-18-24-40/h28-29,33-36,42H,6-7,9-27,40H2,1-5,8H3,(H,41,47)(H,43,48)
InChIKeyCWQSPHDBSPFEEU-UHFFFAOYSA-N
MW674.03 g/mol
LogP6.56
Rot. Bonds27

About 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide

6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide (PubChem CID 142189684) has the molecular formula C39H71N5O4 and a molecular weight of 674.03 g/mol. Its IUPAC name is 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide.

Molecular Properties

Compound Name6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide
PubChem CID142189684
Molecular FormulaC39H71N5O4
Molecular Weight674.03 g/mol
Exact Mass673.55
IUPAC Name6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide
SMILESC=C(NC(CC)C(C)=O)C(CC)N(CCCC)C(=C)C(=O)C(CC1CCCCC1)NC(=O)C(C)CCCCNC(=O)C(C)CCCCN
InChIInChI=1S/C39H71N5O4/c1-9-12-26-44(36(11-3)30(6)42-34(10-2)32(8)45)31(7)37(46)35(27-33-22-14-13-15-23-33)43-39(48)29(5)21-17-19-25-41-38(47)28(4)20-16-18-24-40/h28-29,33-36,42H,6-7,9-27,40H2,1-5,8H3,(H,41,47)(H,43,48)
InChIKeyCWQSPHDBSPFEEU-UHFFFAOYSA-N
XLogP6.56
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.03
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide?
The IUPAC name of 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide (CID 142189684) is 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide.
What is the SMILES notation for 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide?
The canonical SMILES for 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide is C=C(NC(CC)C(C)=O)C(CC)N(CCCC)C(=C)C(=O)C(CC1CCCCC1)NC(=O)C(C)CCCCNC(=O)C(C)CCCCN.
What is the InChIKey of 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide?
The InChIKey is CWQSPHDBSPFEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N5O4/c1-9-12-26-44(36(11-3)30(6)42-34(10-2)32(8)45)31(7)37(46)35(27-33-22-14-13-15-23-33)43-39(48)29(5)21-17-19-25-41-38(47)28(4)20-16-18-24-40/h28-29,33-36,42H,6-7,9-27,40H2,1-5,8H3,(H,41,47)(H,43,48).
What are the key properties of 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide?
6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide has a molecular weight of 674.03 g/mol, XLogP of 6.56, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[6-[[4-[butyl-[2-(2-oxopentan-3-ylamino)pent-1-en-3-yl]amino]-1-cyclohexyl-3-oxopent-4-en-2-yl]amino]-5-methyl-6-oxohexyl]-2-methylhexanamide is sourced from PubChem (CID 142189684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).