2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C27H38N8O8 — CID 175947481

IUPAC2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H38N8O8/c28-27(43)21(11-18-12-29-20-4-2-1-3-19(18)20)32-23(37)14-30-22(36)13-31-24(38)15-33-5-7-34(16-25(39)40)9-10-35(8-6-33)17-26(41)42/h1-4,12,21,29H,5-11,13-17H2,(H2,28,43)(H,30,36)(H,31,38)(H,32,37)(H,39,40)(H,41,42)/t21-/m0/s1
InChIKeyYQDWNDFLCIBHKY-NRFANRHFSA-N
MW602.65 g/mol
LogP-3.00
Rot. Bonds14

About 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 175947481) has the molecular formula C27H38N8O8 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID175947481
Molecular FormulaC27H38N8O8
Molecular Weight602.65 g/mol
Exact Mass602.28
IUPAC Name2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H38N8O8/c28-27(43)21(11-18-12-29-20-4-2-1-3-19(18)20)32-23(37)14-30-22(36)13-31-24(38)15-33-5-7-34(16-25(39)40)9-10-35(8-6-33)17-26(41)42/h1-4,12,21,29H,5-11,13-17H2,(H2,28,43)(H,30,36)(H,31,38)(H,32,37)(H,39,40)(H,41,42)/t21-/m0/s1
InChIKeyYQDWNDFLCIBHKY-NRFANRHFSA-N
XLogP-3.00
TPSA230.50 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 5-3.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Related Compounds

digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)
CID 175947486
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 52952034
N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074794
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487594
(4R)-5-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 155550030
2-[4-[2-[[2-[[1-[[1-[[1-[[1-[[1-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 131997472
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 175947481) is 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is YQDWNDFLCIBHKY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N8O8/c28-27(43)21(11-18-12-29-20-4-2-1-3-19(18)20)32-23(37)14-30-22(36)13-31-24(38)15-33-5-7-34(16-25(39)40)9-10-35(8-6-33)17-26(41)42/h1-4,12,21,29H,5-11,13-17H2,(H2,28,43)(H,30,36)(H,31,38)(H,32,37)(H,39,40)(H,41,42)/t21-/m0/s1.
What are the key properties of 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 602.65 g/mol, XLogP of -3.00, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 175947481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).