[2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid

C23H32N6O7 — CID 170170750

IUPAC[2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOC1C2CNCC1C2
InChIInChI=1S/C23H32N6O7/c30-18(11-27-23(34)35)25-12-20(32)29-17(6-14-4-2-1-3-5-14)22(33)26-10-19(31)28-13-36-21-15-7-16(21)9-24-8-15/h1-5,15-17,21,24,27H,6-13H2,(H,25,30)(H,26,33)(H,28,31)(H,29,32)(H,34,35)/t15?,16?,17-,21?/m0/s1
InChIKeyHQHQQZYMLJRCAK-RVRRWIJOSA-N
MW504.54 g/mol
LogP-2.09
Rot. Bonds13

About [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid

[2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid (PubChem CID 170170750) has the molecular formula C23H32N6O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid
PubChem CID170170750
Molecular FormulaC23H32N6O7
Molecular Weight504.54 g/mol
Exact Mass504.23
IUPAC Name[2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOC1C2CNCC1C2
InChIInChI=1S/C23H32N6O7/c30-18(11-27-23(34)35)25-12-20(32)29-17(6-14-4-2-1-3-5-14)22(33)26-10-19(31)28-13-36-21-15-7-16(21)9-24-8-15/h1-5,15-17,21,24,27H,6-13H2,(H,25,30)(H,26,33)(H,28,31)(H,29,32)(H,34,35)/t15?,16?,17-,21?/m0/s1
InChIKeyHQHQQZYMLJRCAK-RVRRWIJOSA-N
XLogP-2.09
TPSA186.99 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 5-2.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
1-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclobutane-1-carboxylic acid
CID 168849185
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
CID 163708068
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
1-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylic acid
CID 156900329
2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
CID 167240572
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-[(3-oxomorpholin-2-yl)oxymethylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 170031766
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 171843596
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid (CID 170170750) is [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOC1C2CNCC1C2.
What is the InChIKey of [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?
The InChIKey is HQHQQZYMLJRCAK-RVRRWIJOSA-N. The full InChI is InChI=1S/C23H32N6O7/c30-18(11-27-23(34)35)25-12-20(32)29-17(6-14-4-2-1-3-5-14)22(33)26-10-19(31)28-13-36-21-15-7-16(21)9-24-8-15/h1-5,15-17,21,24,27H,6-13H2,(H,25,30)(H,26,33)(H,28,31)(H,29,32)(H,34,35)/t15?,16?,17-,21?/m0/s1.
What are the key properties of [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?
[2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid has a molecular weight of 504.54 g/mol, XLogP of -2.09, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[(2S)-1-[[2-(3-azabicyclo[3.1.1]heptan-6-yloxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 170170750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).