5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C61H112N10O15S — CID 123214476

IUPAC5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCCCC(C)(CC)SC(CC(=O)O)C(=O)NC(CN)C(=O)NCC(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CC(C)CC)C(C)C)C(C)O
InChIInChI=1S/C61H112N10O15S/c1-19-27-61(14,22-4)87-45(30-48(76)77)57(81)66-42(31-62)55(79)63-32-38(11)64-56(80)41(25-26-47(74)75)65-58(82)50(40(13)72)68-54(78)39(12)53(86-18)43-24-23-28-71(43)46(73)29-44(85-17)52(37(10)21-3)70(16)60(84)49(34(5)6)67-59(83)51(35(7)8)69(15)33-36(9)20-2/h34-45,49-53,72H,19-33,62H2,1-18H3,(H,63,79)(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,78)(H,74,75)(H,76,77)
InChIKeyOFFPTOWFIWLLSH-UHFFFAOYSA-N
MW1257.69 g/mol
LogP2.87
Rot. Bonds42

About 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 123214476) has the molecular formula C61H112N10O15S and a molecular weight of 1257.69 g/mol. Its IUPAC name is 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID123214476
Molecular FormulaC61H112N10O15S
Molecular Weight1257.69 g/mol
Exact Mass1256.80
IUPAC Name5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESCCCC(C)(CC)SC(CC(=O)O)C(=O)NC(CN)C(=O)NCC(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CC(C)CC)C(C)C)C(C)O
InChIInChI=1S/C61H112N10O15S/c1-19-27-61(14,22-4)87-45(30-48(76)77)57(81)66-42(31-62)55(79)63-32-38(11)64-56(80)41(25-26-47(74)75)65-58(82)50(40(13)72)68-54(78)39(12)53(86-18)43-24-23-28-71(43)46(73)29-44(85-17)52(37(10)21-3)70(16)60(84)49(34(5)6)67-59(83)51(35(7)8)69(15)33-36(9)20-2/h34-45,49-53,72H,19-33,62H2,1-18H3,(H,63,79)(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,78)(H,74,75)(H,76,77)
InChIKeyOFFPTOWFIWLLSH-UHFFFAOYSA-N
XLogP2.87
TPSA357.77 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.69
LogP ≤ 52.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 146548422
(2S)-3-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 134258027
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130293079
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 56952595
2-[[(2S)-2-[[3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 145281843
4-[[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 71004085
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[(2-hydroxy-5-methyl-4-oxohexan-3-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166736909
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-hydroxypropanoate
CID 130238501
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 66548248
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138691732
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203949
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146203942

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 123214476) is 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CCCC(C)(CC)SC(CC(=O)O)C(=O)NC(CN)C(=O)NCC(C)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CC(C)CC)C(C)C)C(C)O.
What is the InChIKey of 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is OFFPTOWFIWLLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H112N10O15S/c1-19-27-61(14,22-4)87-45(30-48(76)77)57(81)66-42(31-62)55(79)63-32-38(11)64-56(80)41(25-26-47(74)75)65-58(82)50(40(13)72)68-54(78)39(12)53(86-18)43-24-23-28-71(43)46(73)29-44(85-17)52(37(10)21-3)70(16)60(84)49(34(5)6)67-59(83)51(35(7)8)69(15)33-36(9)20-2/h34-45,49-53,72H,19-33,62H2,1-18H3,(H,63,79)(H,64,80)(H,65,82)(H,66,81)(H,67,83)(H,68,78)(H,74,75)(H,76,77).
What are the key properties of 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1257.69 g/mol, XLogP of 2.87, 42 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-amino-2-[[3-carboxy-2-(3-methylhexan-3-ylsulfanyl)propanoyl]amino]propanoyl]amino]propan-2-ylamino]-4-[[3-hydroxy-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl(2-methylbutyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123214476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).