2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane

C43H60N6O2S — CID 143624025

IUPAC2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
SMILESC/C=C\c1cc(CC(N)C(=O)N2CC(CCCNc3nc(C)cs3)N(C(=O)C(N)Cc3ccc4ccccc4c3)C[C@H]2CC(C)C)ccc1C.CC
InChIInChI=1S/C41H54N6O2S.C2H6/c1-6-10-33-20-30(15-14-28(33)4)22-38(43)40(49)47-24-35(13-9-18-44-41-45-29(5)26-50-41)46(25-36(47)19-27(2)3)39(48)37(42)23-31-16-17-32-11-7-8-12-34(32)21-31;1-2/h6-8,10-12,14-17,20-21,26-27,35-38H,9,13,18-19,22-25,42-43H2,1-5H3,(H,44,45);1-2H3/b10-6-;/t35?,36-,37?,38?;/m1./s1
InChIKeyMFPWGSROOCZNBY-COFGKHATSA-N
MW725.06 g/mol
LogP7.76
Rot. Bonds14

About 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane

2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane (PubChem CID 143624025) has the molecular formula C43H60N6O2S and a molecular weight of 725.06 g/mol. Its IUPAC name is 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane.

Molecular Properties

Compound Name2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
PubChem CID143624025
Molecular FormulaC43H60N6O2S
Molecular Weight725.06 g/mol
Exact Mass724.45
IUPAC Name2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
SMILESC/C=C\c1cc(CC(N)C(=O)N2CC(CCCNc3nc(C)cs3)N(C(=O)C(N)Cc3ccc4ccccc4c3)C[C@H]2CC(C)C)ccc1C.CC
InChIInChI=1S/C41H54N6O2S.C2H6/c1-6-10-33-20-30(15-14-28(33)4)22-38(43)40(49)47-24-35(13-9-18-44-41-45-29(5)26-50-41)46(25-36(47)19-27(2)3)39(48)37(42)23-31-16-17-32-11-7-8-12-34(32)21-31;1-2/h6-8,10-12,14-17,20-21,26-27,35-38H,9,13,18-19,22-25,42-43H2,1-5H3,(H,44,45);1-2H3/b10-6-;/t35?,36-,37?,38?;/m1./s1
InChIKeyMFPWGSROOCZNBY-COFGKHATSA-N
XLogP7.76
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane?
The IUPAC name of 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane (CID 143624025) is 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane.
What is the SMILES notation for 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane?
The canonical SMILES for 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane is C/C=C\c1cc(CC(N)C(=O)N2CC(CCCNc3nc(C)cs3)N(C(=O)C(N)Cc3ccc4ccccc4c3)C[C@H]2CC(C)C)ccc1C.CC.
What is the InChIKey of 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane?
The InChIKey is MFPWGSROOCZNBY-COFGKHATSA-N. The full InChI is InChI=1S/C41H54N6O2S.C2H6/c1-6-10-33-20-30(15-14-28(33)4)22-38(43)40(49)47-24-35(13-9-18-44-41-45-29(5)26-50-41)46(25-36(47)19-27(2)3)39(48)37(42)23-31-16-17-32-11-7-8-12-34(32)21-31;1-2/h6-8,10-12,14-17,20-21,26-27,35-38H,9,13,18-19,22-25,42-43H2,1-5H3,(H,44,45);1-2H3/b10-6-;/t35?,36-,37?,38?;/m1./s1.
What are the key properties of 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane?
2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane has a molecular weight of 725.06 g/mol, XLogP of 7.76, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane is sourced from PubChem (CID 143624025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).