(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide

C42H57N5O5S — CID 10440018

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1c[nH]c2ccccc12)Cc1ccccc1
InChIInChI=1S/C42H57N5O5S/c1-28(2)20-38(48)40(50)36(22-30-14-8-5-9-15-30)45-42(52)37(24-33-26-53-27-44-33)46-41(51)32(21-29-12-6-4-7-13-29)23-39(49)47(3)19-18-31-25-43-35-17-11-10-16-34(31)35/h4,6-7,10-13,16-17,25-28,30,32,36-38,40,43,48,50H,5,8-9,14-15,18-24H2,1-3H3,(H,45,52)(H,46,51)/t32-,36+,37+,38+,40-/m1/s1
InChIKeyMWXMVVQUXLODIX-BTTWFDIGSA-N
MW744.02 g/mol
LogP5.82
Rot. Bonds19

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide (PubChem CID 10440018) has the molecular formula C42H57N5O5S and a molecular weight of 744.02 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
PubChem CID10440018
Molecular FormulaC42H57N5O5S
Molecular Weight744.02 g/mol
Exact Mass743.41
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1c[nH]c2ccccc12)Cc1ccccc1
InChIInChI=1S/C42H57N5O5S/c1-28(2)20-38(48)40(50)36(22-30-14-8-5-9-15-30)45-42(52)37(24-33-26-53-27-44-33)46-41(51)32(21-29-12-6-4-7-13-29)23-39(49)47(3)19-18-31-25-43-35-17-11-10-16-34(31)35/h4,6-7,10-13,16-17,25-28,30,32,36-38,40,43,48,50H,5,8-9,14-15,18-24H2,1-3H3,(H,45,52)(H,46,51)/t32-,36+,37+,38+,40-/m1/s1
InChIKeyMWXMVVQUXLODIX-BTTWFDIGSA-N
XLogP5.82
TPSA147.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.02
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide (CID 10440018) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1c[nH]c2ccccc12)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
The InChIKey is MWXMVVQUXLODIX-BTTWFDIGSA-N. The full InChI is InChI=1S/C42H57N5O5S/c1-28(2)20-38(48)40(50)36(22-30-14-8-5-9-15-30)45-42(52)37(24-33-26-53-27-44-33)46-41(51)32(21-29-12-6-4-7-13-29)23-39(49)47(3)19-18-31-25-43-35-17-11-10-16-34(31)35/h4,6-7,10-13,16-17,25-28,30,32,36-38,40,43,48,50H,5,8-9,14-15,18-24H2,1-3H3,(H,45,52)(H,46,51)/t32-,36+,37+,38+,40-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide?
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide has a molecular weight of 744.02 g/mol, XLogP of 5.82, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(1H-indol-3-yl)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 10440018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).