5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C36H51N11O14 — CID 23277796

IUPAC5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(N)=O
InChIInChI=1S/C36H51N11O14/c1-16(43-34(59)21(37)10-19-12-39-22-7-5-4-6-20(19)22)31(56)40-13-26(49)42-17(2)32(57)46-24(11-29(53)54)36(61)44-18(3)33(58)47-25(15-48)35(60)41-14-27(50)45-23(30(38)55)8-9-28(51)52/h4-7,12,16-18,21,23-25,39,48H,8-11,13-15,37H2,1-3H3,(H2,38,55)(H,40,56)(H,41,60)(H,42,49)(H,43,59)(H,44,61)(H,45,50)(H,46,57)(H,47,58)(H,51,52)(H,53,54)
InChIKeyDKLIGRLRMVQHME-UHFFFAOYSA-N
MW861.87 g/mol
LogP-5.94
Rot. Bonds25

About 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 23277796) has the molecular formula C36H51N11O14 and a molecular weight of 861.87 g/mol. Its IUPAC name is 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID23277796
Molecular FormulaC36H51N11O14
Molecular Weight861.87 g/mol
Exact Mass861.36
IUPAC Name5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(N)=O
InChIInChI=1S/C36H51N11O14/c1-16(43-34(59)21(37)10-19-12-39-22-7-5-4-6-20(19)22)31(56)40-13-26(49)42-17(2)32(57)46-24(11-29(53)54)36(61)44-18(3)33(58)47-25(15-48)35(60)41-14-27(50)45-23(30(38)55)8-9-28(51)52/h4-7,12,16-18,21,23-25,39,48H,8-11,13-15,37H2,1-3H3,(H2,38,55)(H,40,56)(H,41,60)(H,42,49)(H,43,59)(H,44,61)(H,45,50)(H,46,57)(H,47,58)(H,51,52)(H,53,54)
InChIKeyDKLIGRLRMVQHME-UHFFFAOYSA-N
XLogP-5.94
TPSA412.53 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.87
LogP ≤ 5-5.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Analyze 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 24846059
2-[[2-[[2-[2-[[3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 139600455
(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 71516887
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19942355
3-[[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 22906755
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943253
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943246
3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19942112
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 19942991
2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19942853
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]butanedioic acid
CID 19944846
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 19944858

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 23277796) is 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(N)=O.
What is the InChIKey of 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is DKLIGRLRMVQHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N11O14/c1-16(43-34(59)21(37)10-19-12-39-22-7-5-4-6-20(19)22)31(56)40-13-26(49)42-17(2)32(57)46-24(11-29(53)54)36(61)44-18(3)33(58)47-25(15-48)35(60)41-14-27(50)45-23(30(38)55)8-9-28(51)52/h4-7,12,16-18,21,23-25,39,48H,8-11,13-15,37H2,1-3H3,(H2,38,55)(H,40,56)(H,41,60)(H,42,49)(H,43,59)(H,44,61)(H,45,50)(H,46,57)(H,47,58)(H,51,52)(H,53,54).
What are the key properties of 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 861.87 g/mol, XLogP of -5.94, 25 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23277796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).