(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid

C54H76N8O13S — CID 146434408

IUPAC(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CCc2ccc(OC(=O)CCCN3CC=CC3=O)c(NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C54H76N8O13S/c1-12-33(4)48(58-53(73)54(7,8)59(9)10)51(70)60(11)40(32(2)3)30-42(74-35(6)63)50-57-39(31-76-50)49(69)55-37(28-34(5)52(71)72)21-19-36-20-22-41(75-47(68)18-15-26-61-25-14-17-44(61)65)38(29-36)56-43(64)16-13-27-62-45(66)23-24-46(62)67/h14,17,20,22-24,29,31-34,37,40,42,48H,12-13,15-16,18-19,21,25-28,30H2,1-11H3,(H,55,69)(H,56,64)(H,58,73)(H,71,72)/t33-,34?,37-,40+,42+,48-/m0/s1
InChIKeyNSHMZUVRZFEDKI-VCEZANKRSA-N
MW1077.31 g/mol
LogP5.06
Rot. Bonds30

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid (PubChem CID 146434408) has the molecular formula C54H76N8O13S and a molecular weight of 1077.31 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid
PubChem CID146434408
Molecular FormulaC54H76N8O13S
Molecular Weight1077.31 g/mol
Exact Mass1076.53
IUPAC Name(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CCc2ccc(OC(=O)CCCN3CC=CC3=O)c(NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C54H76N8O13S/c1-12-33(4)48(58-53(73)54(7,8)59(9)10)51(70)60(11)40(32(2)3)30-42(74-35(6)63)50-57-39(31-76-50)49(69)55-37(28-34(5)52(71)72)21-19-36-20-22-41(75-47(68)18-15-26-61-25-14-17-44(61)65)38(29-36)56-43(64)16-13-27-62-45(66)23-24-46(62)67/h14,17,20,22-24,29,31-34,37,40,42,48H,12-13,15-16,18-19,21,25-28,30H2,1-11H3,(H,55,69)(H,56,64)(H,58,73)(H,71,72)/t33-,34?,37-,40+,42+,48-/m0/s1
InChIKeyNSHMZUVRZFEDKI-VCEZANKRSA-N
XLogP5.06
TPSA271.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.31
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid?
The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid (CID 146434408) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid.
What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid?
The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CCc2ccc(OC(=O)CCCN3CC=CC3=O)c(NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid?
The InChIKey is NSHMZUVRZFEDKI-VCEZANKRSA-N. The full InChI is InChI=1S/C54H76N8O13S/c1-12-33(4)48(58-53(73)54(7,8)59(9)10)51(70)60(11)40(32(2)3)30-42(74-35(6)63)50-57-39(31-76-50)49(69)55-37(28-34(5)52(71)72)21-19-36-20-22-41(75-47(68)18-15-26-61-25-14-17-44(61)65)38(29-36)56-43(64)16-13-27-62-45(66)23-24-46(62)67/h14,17,20,22-24,29,31-34,37,40,42,48H,12-13,15-16,18-19,21,25-28,30H2,1-11H3,(H,55,69)(H,56,64)(H,58,73)(H,71,72)/t33-,34?,37-,40+,42+,48-/m0/s1.
What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid?
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid has a molecular weight of 1077.31 g/mol, XLogP of 5.06, 30 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-[4-(5-oxo-2H-pyrrol-1-yl)butanoyloxy]phenyl]-2-methylhexanoic acid is sourced from PubChem (CID 146434408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).