[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H37N3O5 — CID 175525717

IUPAC[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N3O5/c1-27(2,3)35-26(34)30-23(11-20-16-29-22-7-5-4-6-21(20)22)25(33)36-31-24(32)15-28-12-17-8-18(13-28)10-19(9-17)14-28/h4-7,16-19,23,29H,8-15H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyQNJZPTQMUSOVHW-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.78
Rot. Bonds6

About [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175525717) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175525717
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N3O5/c1-27(2,3)35-26(34)30-23(11-20-16-29-22-7-5-4-6-21(20)22)25(33)36-31-24(32)15-28-12-17-8-18(13-28)10-19(9-17)14-28/h4-7,16-19,23,29H,8-15H2,1-3H3,(H,30,34)(H,31,32)
InChIKeyQNJZPTQMUSOVHW-UHFFFAOYSA-N
XLogP4.78
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 6737186
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928

Frequently Asked Questions

What is the IUPAC name of [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175525717) is [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QNJZPTQMUSOVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-27(2,3)35-26(34)30-23(11-20-16-29-22-7-5-4-6-21(20)22)25(33)36-31-24(32)15-28-12-17-8-18(13-28)10-19(9-17)14-28/h4-7,16-19,23,29H,8-15H2,1-3H3,(H,30,34)(H,31,32).
What are the key properties of [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 495.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175525717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).