(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid

C40H65N5O8S — CID 155180837

IUPAC(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid
SMILESCCCC[C@@H](NC)C(=O)N[C@H](C(=O)N(COC(=O)CCC)[C@H](CCc1nc(C(=O)N[C@@H](CC2C=CC(O)=CC2)C[C@H](C)C(=O)O)cs1)C(C)C)C(C)CC
InChIInChI=1S/C40H65N5O8S/c1-9-12-14-31(41-8)37(48)44-36(26(6)11-3)39(50)45(24-53-35(47)13-10-2)33(25(4)5)19-20-34-43-32(23-54-34)38(49)42-29(21-27(7)40(51)52)22-28-15-17-30(46)18-16-28/h15,17-18,23,25-29,31,33,36,41,46H,9-14,16,19-22,24H2,1-8H3,(H,42,49)(H,44,48)(H,51,52)/t26?,27-,28?,29+,31+,33+,36-/m0/s1
InChIKeyWEFLVHDQIMBVEG-BYTFDHOYSA-N
MW776.05 g/mol
LogP6.16
Rot. Bonds25

About (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid

(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid (PubChem CID 155180837) has the molecular formula C40H65N5O8S and a molecular weight of 776.05 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid
PubChem CID155180837
Molecular FormulaC40H65N5O8S
Molecular Weight776.05 g/mol
Exact Mass775.46
IUPAC Name(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid
SMILESCCCC[C@@H](NC)C(=O)N[C@H](C(=O)N(COC(=O)CCC)[C@H](CCc1nc(C(=O)N[C@@H](CC2C=CC(O)=CC2)C[C@H](C)C(=O)O)cs1)C(C)C)C(C)CC
InChIInChI=1S/C40H65N5O8S/c1-9-12-14-31(41-8)37(48)44-36(26(6)11-3)39(50)45(24-53-35(47)13-10-2)33(25(4)5)19-20-34-43-32(23-54-34)38(49)42-29(21-27(7)40(51)52)22-28-15-17-30(46)18-16-28/h15,17-18,23,25-29,31,33,36,41,46H,9-14,16,19-22,24H2,1-8H3,(H,42,49)(H,44,48)(H,51,52)/t26?,27-,28?,29+,31+,33+,36-/m0/s1
InChIKeyWEFLVHDQIMBVEG-BYTFDHOYSA-N
XLogP6.16
TPSA187.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.05
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid?
The IUPAC name of (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid (CID 155180837) is (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid?
The canonical SMILES for (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid is CCCC[C@@H](NC)C(=O)N[C@H](C(=O)N(COC(=O)CCC)[C@H](CCc1nc(C(=O)N[C@@H](CC2C=CC(O)=CC2)C[C@H](C)C(=O)O)cs1)C(C)C)C(C)CC.
What is the InChIKey of (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid?
The InChIKey is WEFLVHDQIMBVEG-BYTFDHOYSA-N. The full InChI is InChI=1S/C40H65N5O8S/c1-9-12-14-31(41-8)37(48)44-36(26(6)11-3)39(50)45(24-53-35(47)13-10-2)33(25(4)5)19-20-34-43-32(23-54-34)38(49)42-29(21-27(7)40(51)52)22-28-15-17-30(46)18-16-28/h15,17-18,23,25-29,31,33,36,41,46H,9-14,16,19-22,24H2,1-8H3,(H,42,49)(H,44,48)(H,51,52)/t26?,27-,28?,29+,31+,33+,36-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid?
(2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid has a molecular weight of 776.05 g/mol, XLogP of 6.16, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-[(3R)-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[[(2R)-2-(methylamino)hexanoyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxycyclohexa-2,4-dien-1-yl)-2-methylpentanoic acid is sourced from PubChem (CID 155180837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).