(2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide

C40H58N6O5S — CID 10439963

IUPAC(2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)[C@@H](C)c1ccccc1)Cc1csc(N)n1
InChIInChI=1S/C40H58N6O5S/c1-27(2)21-35(47)38(50)34(22-29-13-7-5-8-14-29)44-39(51)31(23-33-26-52-40(41)43-33)24-36(48)46(28(3)30-15-9-6-10-16-30)25-37(49)45(4)20-18-32-17-11-12-19-42-32/h6,9-12,15-17,19,26-29,31,34-35,38,47,50H,5,7-8,13-14,18,20-25H2,1-4H3,(H2,41,43)(H,44,51)/t28-,31+,34?,35-,38+/m0/s1
InChIKeyQZNBSJSSTJKPTK-ZFFIHNAJSA-N
MW735.01 g/mol
LogP5.18
Rot. Bonds19

About (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide

(2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide (PubChem CID 10439963) has the molecular formula C40H58N6O5S and a molecular weight of 735.01 g/mol. Its IUPAC name is (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide.

Molecular Properties

Compound Name(2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
PubChem CID10439963
Molecular FormulaC40H58N6O5S
Molecular Weight735.01 g/mol
Exact Mass734.42
IUPAC Name(2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)[C@@H](C)c1ccccc1)Cc1csc(N)n1
InChIInChI=1S/C40H58N6O5S/c1-27(2)21-35(47)38(50)34(22-29-13-7-5-8-14-29)44-39(51)31(23-33-26-52-40(41)43-33)24-36(48)46(28(3)30-15-9-6-10-16-30)25-37(49)45(4)20-18-32-17-11-12-19-42-32/h6,9-12,15-17,19,26-29,31,34-35,38,47,50H,5,7-8,13-14,18,20-25H2,1-4H3,(H2,41,43)(H,44,51)/t28-,31+,34?,35-,38+/m0/s1
InChIKeyQZNBSJSSTJKPTK-ZFFIHNAJSA-N
XLogP5.18
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
The IUPAC name of (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide (CID 10439963) is (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide.
What is the SMILES notation for (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
The canonical SMILES for (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide is CC(C)C[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)[C@@H](C)c1ccccc1)Cc1csc(N)n1.
What is the InChIKey of (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
The InChIKey is QZNBSJSSTJKPTK-ZFFIHNAJSA-N. The full InChI is InChI=1S/C40H58N6O5S/c1-27(2)21-35(47)38(50)34(22-29-13-7-5-8-14-29)44-39(51)31(23-33-26-52-40(41)43-33)24-36(48)46(28(3)30-15-9-6-10-16-30)25-37(49)45(4)20-18-32-17-11-12-19-42-32/h6,9-12,15-17,19,26-29,31,34-35,38,47,50H,5,7-8,13-14,18,20-25H2,1-4H3,(H2,41,43)(H,44,51)/t28-,31+,34?,35-,38+/m0/s1.
What are the key properties of (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide?
(2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide has a molecular weight of 735.01 g/mol, XLogP of 5.18, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(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-2-ylethyl)amino]-2-oxoethyl]-N'-[(1S)-1-phenylethyl]butanediamide is sourced from PubChem (CID 10439963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).