N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane

C39H64N5O3PS — CID 142109183

IUPACN-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane
SMILESC/C=C(/N)C=CC/C=C/SN(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(P)c1.CC.CC(C)C
InChIInChI=1S/C33H48N5O3PS.C4H10.C2H6/c1-4-28(34)15-9-6-10-17-43-38(23-25(2)3)24-31(39)30(19-26-12-7-5-8-13-26)37-33(41)22-36-32(40)21-35-20-27-14-11-16-29(42)18-27;1-4(2)3;1-2/h4-5,7-18,25,30-31,35,39H,6,19-24,34,42H2,1-3H3,(H,36,40)(H,37,41);4H,1-3H3;1-2H3/b15-9?,17-10+,28-4+;;
InChIKeyJSHSYNIDNVRWBU-FHICXDQOSA-N
MW714.01 g/mol
LogP6.10
Rot. Bonds19

About N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane

N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane (PubChem CID 142109183) has the molecular formula C39H64N5O3PS and a molecular weight of 714.01 g/mol. Its IUPAC name is N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane.

Molecular Properties

Compound NameN-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane
PubChem CID142109183
Molecular FormulaC39H64N5O3PS
Molecular Weight714.01 g/mol
Exact Mass713.45
IUPAC NameN-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane
SMILESC/C=C(/N)C=CC/C=C/SN(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(P)c1.CC.CC(C)C
InChIInChI=1S/C33H48N5O3PS.C4H10.C2H6/c1-4-28(34)15-9-6-10-17-43-38(23-25(2)3)24-31(39)30(19-26-12-7-5-8-13-26)37-33(41)22-36-32(40)21-35-20-27-14-11-16-29(42)18-27;1-4(2)3;1-2/h4-5,7-18,25,30-31,35,39H,6,19-24,34,42H2,1-3H3,(H,36,40)(H,37,41);4H,1-3H3;1-2H3/b15-9?,17-10+,28-4+;;
InChIKeyJSHSYNIDNVRWBU-FHICXDQOSA-N
XLogP6.10
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.01
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane?
The IUPAC name of N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane (CID 142109183) is N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane.
What is the SMILES notation for N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane?
The canonical SMILES for N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane is C/C=C(/N)C=CC/C=C/SN(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(P)c1.CC.CC(C)C.
What is the InChIKey of N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane?
The InChIKey is JSHSYNIDNVRWBU-FHICXDQOSA-N. The full InChI is InChI=1S/C33H48N5O3PS.C4H10.C2H6/c1-4-28(34)15-9-6-10-17-43-38(23-25(2)3)24-31(39)30(19-26-12-7-5-8-13-26)37-33(41)22-36-32(40)21-35-20-27-14-11-16-29(42)18-27;1-4(2)3;1-2/h4-5,7-18,25,30-31,35,39H,6,19-24,34,42H2,1-3H3,(H,36,40)(H,37,41);4H,1-3H3;1-2H3/b15-9?,17-10+,28-4+;;.
What are the key properties of N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane?
N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane has a molecular weight of 714.01 g/mol, XLogP of 6.10, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane is sourced from PubChem (CID 142109183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).