N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide

C40H58N6O5S — CID 54118483

IUPACN-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1cccnc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C40H58N6O5S/c1-28(2)22-35(47)39(51)34(23-30-12-7-5-8-13-30)46(25-33-27-52-40(41)43-33)37(49)18-17-36(48)45(29(3)32-15-9-6-10-16-32)26-38(50)44(4)21-19-31-14-11-20-42-24-31/h6,9-11,14-16,20,24,27-30,34-35,39,47,51H,5,7-8,12-13,17-19,21-23,25-26H2,1-4H3,(H2,41,43)/t29-,34-,35-,39+/m0/s1
InChIKeyNLZJSMFFSVEHCH-BSXSMRFUSA-N
MW735.01 g/mol
LogP5.63
Rot. Bonds19

About N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide

N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide (PubChem CID 54118483) has the molecular formula C40H58N6O5S and a molecular weight of 735.01 g/mol. Its IUPAC name is N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide.

Molecular Properties

Compound NameN-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
PubChem CID54118483
Molecular FormulaC40H58N6O5S
Molecular Weight735.01 g/mol
Exact Mass734.42
IUPAC NameN-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1cccnc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C40H58N6O5S/c1-28(2)22-35(47)39(51)34(23-30-12-7-5-8-13-30)46(25-33-27-52-40(41)43-33)37(49)18-17-36(48)45(29(3)32-15-9-6-10-16-32)26-38(50)44(4)21-19-31-14-11-20-42-24-31/h6,9-11,14-16,20,24,27-30,34-35,39,47,51H,5,7-8,12-13,17-19,21-23,25-26H2,1-4H3,(H2,41,43)/t29-,34-,35-,39+/m0/s1
InChIKeyNLZJSMFFSVEHCH-BSXSMRFUSA-N
XLogP5.63
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
The IUPAC name of N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide (CID 54118483) is N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide.
What is the SMILES notation for N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
The canonical SMILES for N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1cccnc1)[C@@H](C)c1ccccc1.
What is the InChIKey of N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
The InChIKey is NLZJSMFFSVEHCH-BSXSMRFUSA-N. The full InChI is InChI=1S/C40H58N6O5S/c1-28(2)22-35(47)39(51)34(23-30-12-7-5-8-13-30)46(25-33-27-52-40(41)43-33)37(49)18-17-36(48)45(29(3)32-15-9-6-10-16-32)26-38(50)44(4)21-19-31-14-11-20-42-24-31/h6,9-11,14-16,20,24,27-30,34-35,39,47,51H,5,7-8,12-13,17-19,21-23,25-26H2,1-4H3,(H2,41,43)/t29-,34-,35-,39+/m0/s1.
What are the key properties of N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide has a molecular weight of 735.01 g/mol, XLogP of 5.63, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide is sourced from PubChem (CID 54118483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).