acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide

C25H36N4O6 — CID 155940970

IUPACacetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)O.CC(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1
InChIInChI=1S/C21H28N4O2.2C2H4O2/c22-18(7-14-9-23-19-4-2-1-3-17(14)19)21(26)24-15-8-16-12-27-20(13-5-6-13)11-25(16)10-15;2*1-2(3)4/h1-4,9,13,15-16,18,20,23H,5-8,10-12,22H2,(H,24,26);2*1H3,(H,3,4)/t15-,16-,18+,20-;;/m0../s1
InChIKeyKMYAYTPOQDOGFN-OONUJMGMSA-N
MW488.59 g/mol
LogP1.59
Rot. Bonds5

About acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide

acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide (PubChem CID 155940970) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Nameacetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide
PubChem CID155940970
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Nameacetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)O.CC(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1
InChIInChI=1S/C21H28N4O2.2C2H4O2/c22-18(7-14-9-23-19-4-2-1-3-17(14)19)21(26)24-15-8-16-12-27-20(13-5-6-13)11-25(16)10-15;2*1-2(3)4/h1-4,9,13,15-16,18,20,23H,5-8,10-12,22H2,(H,24,26);2*1H3,(H,3,4)/t15-,16-,18+,20-;;/m0../s1
InChIKeyKMYAYTPOQDOGFN-OONUJMGMSA-N
XLogP1.59
TPSA157.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide 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

N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide
CID 155508216
(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 119957877
(2S)-2-amino-N-(3-ethylcyclohexyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119957507
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119957532
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)propanamide;hydrochloride
CID 119957769
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-propylcyclopropyl)propanamide;hydrochloride
CID 119957751
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2S)-2-amino-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-trimethylsilylbutanoic acid
CID 131801123
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide?
The IUPAC name of acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide (CID 155940970) is acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide is CC(=O)O.CC(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1.
What is the InChIKey of acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide?
The InChIKey is KMYAYTPOQDOGFN-OONUJMGMSA-N. The full InChI is InChI=1S/C21H28N4O2.2C2H4O2/c22-18(7-14-9-23-19-4-2-1-3-17(14)19)21(26)24-15-8-16-12-27-20(13-5-6-13)11-25(16)10-15;2*1-2(3)4/h1-4,9,13,15-16,18,20,23H,5-8,10-12,22H2,(H,24,26);2*1H3,(H,3,4)/t15-,16-,18+,20-;;/m0../s1.
What are the key properties of acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide?
acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide has a molecular weight of 488.59 g/mol, XLogP of 1.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R)-N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 155940970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).