(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide

C41H63N5O7S — CID 15045733

IUPAC(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C41H63N5O7S/c1-5-6-16-42-40(50)34(28(2)3)25-37(47)35(22-29-10-8-7-9-11-29)44-41(51)36(24-32-26-54-27-43-32)45-39(49)31(21-30-12-14-33(52-4)15-13-30)23-38(48)46-17-19-53-20-18-46/h12-15,26-29,31,34-37,47H,5-11,16-25H2,1-4H3,(H,42,50)(H,44,51)(H,45,49)/t31-,34+,35+,36+,37+/m1/s1
InChIKeyFENYZSRGGRLVHN-GDBLWAKPSA-N
MW770.05 g/mol
LogP4.68
Rot. Bonds21

About (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide

(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 15045733) has the molecular formula C41H63N5O7S and a molecular weight of 770.05 g/mol. Its IUPAC name is (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID15045733
Molecular FormulaC41H63N5O7S
Molecular Weight770.05 g/mol
Exact Mass769.44
IUPAC Name(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C41H63N5O7S/c1-5-6-16-42-40(50)34(28(2)3)25-37(47)35(22-29-10-8-7-9-11-29)44-41(51)36(24-32-26-54-27-43-32)45-39(49)31(21-30-12-14-33(52-4)15-13-30)23-38(48)46-17-19-53-20-18-46/h12-15,26-29,31,34-37,47H,5-11,16-25H2,1-4H3,(H,42,50)(H,44,51)(H,45,49)/t31-,34+,35+,36+,37+/m1/s1
InChIKeyFENYZSRGGRLVHN-GDBLWAKPSA-N
XLogP4.68
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.05
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide (CID 15045733) is (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide is CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccc(OC)cc1)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is FENYZSRGGRLVHN-GDBLWAKPSA-N. The full InChI is InChI=1S/C41H63N5O7S/c1-5-6-16-42-40(50)34(28(2)3)25-37(47)35(22-29-10-8-7-9-11-29)44-41(51)36(24-32-26-54-27-43-32)45-39(49)31(21-30-12-14-33(52-4)15-13-30)23-38(48)46-17-19-53-20-18-46/h12-15,26-29,31,34-37,47H,5-11,16-25H2,1-4H3,(H,42,50)(H,44,51)(H,45,49)/t31-,34+,35+,36+,37+/m1/s1.
What are the key properties of (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide?
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 770.05 g/mol, XLogP of 4.68, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 15045733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).