N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C47H85N11O12 — CID 163111363

IUPACN-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(NC)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)
InChIKeyMWUJXBWFBABTFB-UHFFFAOYSA-N
MW996.26 g/mol
LogP-2.21
Rot. Bonds30

About N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 163111363) has the molecular formula C47H85N11O12 and a molecular weight of 996.26 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID163111363
Molecular FormulaC47H85N11O12
Molecular Weight996.26 g/mol
Exact Mass995.64
IUPAC NameN-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(NC)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)
InChIKeyMWUJXBWFBABTFB-UHFFFAOYSA-N
XLogP-2.21
TPSA348.69 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.26
LogP ≤ 5-2.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 101190422
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 16733952
5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18924506
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10235409
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53385903
(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 132850385
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 11262423
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11182366
(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 25063388
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 71404559
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175899995
(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175961565

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 163111363) is N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CCC(C)C(NC)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MWUJXBWFBABTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66).
What are the key properties of N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 996.26 g/mol, XLogP of -2.21, 30 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163111363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).