(2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide

C43H61N5O6S — CID 15045738

IUPAC(2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C43H61N5O6S/c1-5-6-21-44-41(51)30(2)22-39(49)37(24-31-13-9-7-10-14-31)46-43(53)38(26-35-28-55-29-45-35)47-42(52)34(23-32-17-19-36(54-4)20-18-32)25-40(50)48(3)27-33-15-11-8-12-16-33/h8,11-12,15-20,28-31,34,37-39,49H,5-7,9-10,13-14,21-27H2,1-4H3,(H,44,51)(H,46,53)(H,47,52)/t30-,34-,37+,38+,39+/m1/s1
InChIKeyVVXOFQGFFHRTMK-OZMRSALJSA-N
MW776.06 g/mol
LogP5.85
Rot. Bonds22

About (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide

(2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide (PubChem CID 15045738) has the molecular formula C43H61N5O6S and a molecular weight of 776.06 g/mol. Its IUPAC name is (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide
PubChem CID15045738
Molecular FormulaC43H61N5O6S
Molecular Weight776.06 g/mol
Exact Mass775.43
IUPAC Name(2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C43H61N5O6S/c1-5-6-21-44-41(51)30(2)22-39(49)37(24-31-13-9-7-10-14-31)46-43(53)38(26-35-28-55-29-45-35)47-42(52)34(23-32-17-19-36(54-4)20-18-32)25-40(50)48(3)27-33-15-11-8-12-16-33/h8,11-12,15-20,28-31,34,37-39,49H,5-7,9-10,13-14,21-27H2,1-4H3,(H,44,51)(H,46,53)(H,47,52)/t30-,34-,37+,38+,39+/m1/s1
InChIKeyVVXOFQGFFHRTMK-OZMRSALJSA-N
XLogP5.85
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.06
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide?
The IUPAC name of (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide (CID 15045738) is (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide.
What is the SMILES notation for (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide?
The canonical SMILES for (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)Cc1ccc(OC)cc1.
What is the InChIKey of (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide?
The InChIKey is VVXOFQGFFHRTMK-OZMRSALJSA-N. The full InChI is InChI=1S/C43H61N5O6S/c1-5-6-21-44-41(51)30(2)22-39(49)37(24-31-13-9-7-10-14-31)46-43(53)38(26-35-28-55-29-45-35)47-42(52)34(23-32-17-19-36(54-4)20-18-32)25-40(50)48(3)27-33-15-11-8-12-16-33/h8,11-12,15-20,28-31,34,37-39,49H,5-7,9-10,13-14,21-27H2,1-4H3,(H,44,51)(H,46,53)(H,47,52)/t30-,34-,37+,38+,39+/m1/s1.
What are the key properties of (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide?
(2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide has a molecular weight of 776.06 g/mol, XLogP of 5.85, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-benzyl-N-[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-methoxyphenyl)methyl]-N'-methylbutanediamide is sourced from PubChem (CID 15045738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).