(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid

C72H115N11O16 — CID 175817362

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)OC1CCCCO1)[C@@H](C)CC
InChIInChI=1S/C72H115N11O16/c1-20-45(9)60(75-62(86)51(73)21-2)70(94)82(18)55(37-43(5)6)67(91)77(13)46(10)65(89)79(15)53(36-42(3)4)64(88)76-61(48(12)99-59-34-28-29-35-98-59)71(95)83(19)57(40-50-32-26-23-27-33-50)68(92)78(14)47(11)66(90)81(17)56(38-44(7)8)69(93)80(16)54(39-49-30-24-22-25-31-49)63(87)74-52(72(96)97)41-58(84)85/h22-27,30-33,42-48,51-57,59-61H,20-21,28-29,34-41,73H2,1-19H3,(H,74,87)(H,75,86)(H,76,88)(H,84,85)(H,96,97)/t45-,46-,47-,48+,51-,52-,53-,54-,55-,56-,57-,59?,60-,61-/m0/s1
InChIKeyKLERXAXEZQNCBS-WCKOPSCCSA-N
MW1390.77 g/mol
LogP4.17
Rot. Bonds39

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 175817362) has the molecular formula C72H115N11O16 and a molecular weight of 1390.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID175817362
Molecular FormulaC72H115N11O16
Molecular Weight1390.77 g/mol
Exact Mass1389.85
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC[C@H](N)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)OC1CCCCO1)[C@@H](C)CC
InChIInChI=1S/C72H115N11O16/c1-20-45(9)60(75-62(86)51(73)21-2)70(94)82(18)55(37-43(5)6)67(91)77(13)46(10)65(89)79(15)53(36-42(3)4)64(88)76-61(48(12)99-59-34-28-29-35-98-59)71(95)83(19)57(40-50-32-26-23-27-33-50)68(92)78(14)47(11)66(90)81(17)56(38-44(7)8)69(93)80(16)54(39-49-30-24-22-25-31-49)63(87)74-52(72(96)97)41-58(84)85/h22-27,30-33,42-48,51-57,59-61H,20-21,28-29,34-41,73H2,1-19H3,(H,74,87)(H,75,86)(H,76,88)(H,84,85)(H,96,97)/t45-,46-,47-,48+,51-,52-,53-,54-,55-,56-,57-,59?,60-,61-/m0/s1
InChIKeyKLERXAXEZQNCBS-WCKOPSCCSA-N
XLogP4.17
TPSA348.55 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.77
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
(2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
CID 158316531
2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 163153476
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18742485
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752109
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 10033654
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752256
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18296802
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970
(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175881615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid (CID 175817362) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid is CC[C@H](N)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)OC1CCCCO1)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is KLERXAXEZQNCBS-WCKOPSCCSA-N. The full InChI is InChI=1S/C72H115N11O16/c1-20-45(9)60(75-62(86)51(73)21-2)70(94)82(18)55(37-43(5)6)67(91)77(13)46(10)65(89)79(15)53(36-42(3)4)64(88)76-61(48(12)99-59-34-28-29-35-98-59)71(95)83(19)57(40-50-32-26-23-27-33-50)68(92)78(14)47(11)66(90)81(17)56(38-44(7)8)69(93)80(16)54(39-49-30-24-22-25-31-49)63(87)74-52(72(96)97)41-58(84)85/h22-27,30-33,42-48,51-57,59-61H,20-21,28-29,34-41,73H2,1-19H3,(H,74,87)(H,75,86)(H,76,88)(H,84,85)(H,96,97)/t45-,46-,47-,48+,51-,52-,53-,54-,55-,56-,57-,59?,60-,61-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 1390.77 g/mol, XLogP of 4.17, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(oxan-2-yloxy)butanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 175817362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).