(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid

C49H69Br2N5O13S — CID 167706441

IUPAC(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(CC(=O)CCOCCNC(=O)/C(Br)=C(/Br)C(=O)O)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C49H69Br2N5O13S/c1-9-28(4)35(24-40(60)37-12-10-11-17-55(37)7)47(63)56(8)38(27(2)3)25-41(69-30(6)57)46-54-36(26-70-46)44(61)53-33(20-29(5)48(64)65)22-31-13-14-39(59)32(21-31)23-34(58)15-18-68-19-16-52-45(62)42(50)43(51)49(66)67/h13-14,21,26-29,33,35,37-38,41,59H,9-12,15-20,22-25H2,1-8H3,(H,52,62)(H,53,61)(H,64,65)(H,66,67)/b43-42-/t28-,29?,33+,35-,37+,38+,41+/m0/s1
InChIKeyDNNRCIABHWOCSK-LGBBOKIHSA-N
MW1127.99 g/mol
LogP6.60
Rot. Bonds29

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 167706441) has the molecular formula C49H69Br2N5O13S and a molecular weight of 1127.99 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid
PubChem CID167706441
Molecular FormulaC49H69Br2N5O13S
Molecular Weight1127.99 g/mol
Exact Mass1125.30
IUPAC Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(CC(=O)CCOCCNC(=O)/C(Br)=C(/Br)C(=O)O)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C49H69Br2N5O13S/c1-9-28(4)35(24-40(60)37-12-10-11-17-55(37)7)47(63)56(8)38(27(2)3)25-41(69-30(6)57)46-54-36(26-70-46)44(61)53-33(20-29(5)48(64)65)22-31-13-14-39(59)32(21-31)23-34(58)15-18-68-19-16-52-45(62)42(50)43(51)49(66)67/h13-14,21,26-29,33,35,37-38,41,59H,9-12,15-20,22-25H2,1-8H3,(H,52,62)(H,53,61)(H,64,65)(H,66,67)/b43-42-/t28-,29?,33+,35-,37+,38+,41+/m0/s1
InChIKeyDNNRCIABHWOCSK-LGBBOKIHSA-N
XLogP6.60
TPSA259.14 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.99
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid with MolForge

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Related Compounds

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 58391142
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid
CID 162210941
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382035
4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
CID 58391113
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
CID 160956846
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382029
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 58391181
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(phosphonooxymethoxy)-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 161270833
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 159736878

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid?
The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 167706441) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid.
What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid?
The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(CC(=O)CCOCCNC(=O)/C(Br)=C(/Br)C(=O)O)c2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid?
The InChIKey is DNNRCIABHWOCSK-LGBBOKIHSA-N. The full InChI is InChI=1S/C49H69Br2N5O13S/c1-9-28(4)35(24-40(60)37-12-10-11-17-55(37)7)47(63)56(8)38(27(2)3)25-41(69-30(6)57)46-54-36(26-70-46)44(61)53-33(20-29(5)48(64)65)22-31-13-14-39(59)32(21-31)23-34(58)15-18-68-19-16-52-45(62)42(50)43(51)49(66)67/h13-14,21,26-29,33,35,37-38,41,59H,9-12,15-20,22-25H2,1-8H3,(H,52,62)(H,53,61)(H,64,65)(H,66,67)/b43-42-/t28-,29?,33+,35-,37+,38+,41+/m0/s1.
What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid?
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1127.99 g/mol, XLogP of 6.60, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[2-[[(Z)-2,3-dibromo-3-carboxyprop-2-enoyl]amino]ethoxy]-2-oxobutyl]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 167706441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).