(2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid

C45H55B2N5O13 — CID 172528918

IUPAC(2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid
SMILESCC1(C)OB(O)c2cc(C(=O)N[C@@H]3C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCc4ccccc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)c4ccc5c(c4)B(O)OC5(C)C)C3)ccc21
InChIInChI=1S/C45H55B2N5O13/c1-44(2)30-16-14-27(22-32(30)46(62)64-44)39(56)49-29-24-36(52(25-29)42(59)28-15-17-31-33(23-28)47(63)65-45(31,3)4)41(58)50-34(40(57)51-35(43(60)61)18-20-38(54)55)12-8-9-21-48-37(53)19-13-26-10-6-5-7-11-26/h5-7,10-11,14-17,22-23,29,34-36,62-63H,8-9,12-13,18-21,24-25H2,1-4H3,(H,48,53)(H,49,56)(H,50,58)(H,51,57)(H,54,55)(H,60,61)/t29-,34+,35+,36+/m1/s1
InChIKeyWVGYNTFDYILLIV-IUBVYFAASA-N
MW895.58 g/mol
LogP0.44
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid (PubChem CID 172528918) has the molecular formula C45H55B2N5O13 and a molecular weight of 895.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid
PubChem CID172528918
Molecular FormulaC45H55B2N5O13
Molecular Weight895.58 g/mol
Exact Mass895.40
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid
SMILESCC1(C)OB(O)c2cc(C(=O)N[C@@H]3C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCc4ccccc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)c4ccc5c(c4)B(O)OC5(C)C)C3)ccc21
InChIInChI=1S/C45H55B2N5O13/c1-44(2)30-16-14-27(22-32(30)46(62)64-44)39(56)49-29-24-36(52(25-29)42(59)28-15-17-31-33(23-28)47(63)65-45(31,3)4)41(58)50-34(40(57)51-35(43(60)61)18-20-38(54)55)12-8-9-21-48-37(53)19-13-26-10-6-5-7-11-26/h5-7,10-11,14-17,22-23,29,34-36,62-63H,8-9,12-13,18-21,24-25H2,1-4H3,(H,48,53)(H,49,56)(H,50,58)(H,51,57)(H,54,55)(H,60,61)/t29-,34+,35+,36+/m1/s1
InChIKeyWVGYNTFDYILLIV-IUBVYFAASA-N
XLogP0.44
TPSA270.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.58
LogP ≤ 50.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate
CID 172528929
(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 170523745
3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-(2-methoxyphenyl)propanoic acid
CID 174145984
3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 174145949
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[(2R)-2-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 146505856
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 170597617
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid (CID 172528918) is (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid is CC1(C)OB(O)c2cc(C(=O)N[C@@H]3C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCc4ccccc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)c4ccc5c(c4)B(O)OC5(C)C)C3)ccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid?
The InChIKey is WVGYNTFDYILLIV-IUBVYFAASA-N. The full InChI is InChI=1S/C45H55B2N5O13/c1-44(2)30-16-14-27(22-32(30)46(62)64-44)39(56)49-29-24-36(52(25-29)42(59)28-15-17-31-33(23-28)47(63)65-45(31,3)4)41(58)50-34(40(57)51-35(43(60)61)18-20-38(54)55)12-8-9-21-48-37(53)19-13-26-10-6-5-7-11-26/h5-7,10-11,14-17,22-23,29,34-36,62-63H,8-9,12-13,18-21,24-25H2,1-4H3,(H,48,53)(H,49,56)(H,50,58)(H,51,57)(H,54,55)(H,60,61)/t29-,34+,35+,36+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid has a molecular weight of 895.58 g/mol, XLogP of 0.44, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,4R)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-6-(3-phenylpropanoylamino)hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172528918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).