2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid

C31H41N7O7 — CID 172832781

IUPAC2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESCCC(=O)N(c1cccc(NC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c1)C1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C31H41N7O7/c1-3-29(42)38(24-12-14-37(15-13-24)21(2)22-8-5-4-6-9-22)25-11-7-10-23(16-25)36-31(45)35-19-28(41)33-17-26(39)32-18-27(40)34-20-30(43)44/h4-11,16,21,24H,3,12-15,17-20H2,1-2H3,(H,32,39)(H,33,41)(H,34,40)(H,43,44)(H2,35,36,45)
InChIKeyXTYQNYBKSZETEM-UHFFFAOYSA-N
MW623.71 g/mol
LogP1.21
Rot. Bonds14

About 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 172832781) has the molecular formula C31H41N7O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID172832781
Molecular FormulaC31H41N7O7
Molecular Weight623.71 g/mol
Exact Mass623.31
IUPAC Name2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESCCC(=O)N(c1cccc(NC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c1)C1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C31H41N7O7/c1-3-29(42)38(24-12-14-37(15-13-24)21(2)22-8-5-4-6-9-22)25-11-7-10-23(16-25)36-31(45)35-19-28(41)33-17-26(39)32-18-27(40)34-20-30(43)44/h4-11,16,21,24H,3,12-15,17-20H2,1-2H3,(H,32,39)(H,33,41)(H,34,40)(H,43,44)(H2,35,36,45)
InChIKeyXTYQNYBKSZETEM-UHFFFAOYSA-N
XLogP1.21
TPSA189.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid
CID 172858722
N-phenyl-N-[1-[(2S)-1-phenylpropan-2-yl]piperidin-4-yl]propanamide
CID 36689715
N-[(3R,4S)-3-methoxy-1-(1-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 86744623
2-[[2-[(3-chlorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 5003130
4-[[2-[4-(N-propanoylanilino)piperidin-1-yl]phenyl]methyl]-N-(3-propan-2-ylphenyl)piperazine-1-carboxamide
CID 156786553
methyl 2-[[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
CID 166732534
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl]piperidin-4-yl]-N-phenylpropanamide;hydrochloride
CID 165365092
N-[1-[2-fluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 153387671
3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-N-methyl-N-phenylbenzamide
CID 87010500
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)propanoic acid
CID 19754797
N-methyl-2-(phenylcarbamoylamino)-N-(2-phenyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 143051805
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 172832781) is 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is CCC(=O)N(c1cccc(NC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c1)C1CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is XTYQNYBKSZETEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O7/c1-3-29(42)38(24-12-14-37(15-13-24)21(2)22-8-5-4-6-9-22)25-11-7-10-23(16-25)36-31(45)35-19-28(41)33-17-26(39)32-18-27(40)34-20-30(43)44/h4-11,16,21,24H,3,12-15,17-20H2,1-2H3,(H,32,39)(H,33,41)(H,34,40)(H,43,44)(H2,35,36,45).
What are the key properties of 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 623.71 g/mol, XLogP of 1.21, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 172832781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).