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

C39H62N6O5S — CID 54352616

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

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide (PubChem CID 54352616) has the molecular formula C39H62N6O5S and a molecular weight of 727.03 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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide
• PubChem CID: 54352616
• Molecular Formula: C39H62N6O5S
• Molecular Weight: 727.03 g/mol
• Exact Mass: 726.45
• IUPAC Name: N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide
• SMILES: 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)CC1CCCCC1
• InChI: InChI=1S/C39H62N6O5S/c1-28(2)21-34(46)38(50)33(22-29-11-6-4-7-12-29)45(25-32-27-51-39(40)42-32)36(48)17-16-35(47)44(24-31-13-8-5-9-14-31)26-37(49)43(3)20-18-30-15-10-19-41-23-30/h10,15,19,23,27-29,31,33-34,38,46,50H,4-9,11-14,16-18,20-22,24-26H2,1-3H3,(H2,40,42)/t33-,34-,38+/m0/s1
• InChIKey: UGVNTDUFKWZWKC-PMJNZQNSSA-N
• XLogP: 5.45
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide (CID 54352616) is N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]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)CC1CCCCC1.

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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide?

The InChIKey is UGVNTDUFKWZWKC-PMJNZQNSSA-N. The full InChI is InChI=1S/C39H62N6O5S/c1-28(2)21-34(46)38(50)33(22-29-11-6-4-7-12-29)45(25-32-27-51-39(40)42-32)36(48)17-16-35(47)44(24-31-13-8-5-9-14-31)26-37(49)43(3)20-18-30-15-10-19-41-23-30/h10,15,19,23,27-29,31,33-34,38,46,50H,4-9,11-14,16-18,20-22,24-26H2,1-3H3,(H2,40,42)/t33-,34-,38+/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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide?

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide has a molecular weight of 727.03 g/mol, XLogP of 5.45, 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-(cyclohexylmethyl)-N-[2-[methyl(2-pyridin-3-ylethyl)amino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 54352616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).