(1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid

C41H60N6O6 — CID 161389810

About (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid

(1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid (PubChem CID 161389810) has the molecular formula C41H60N6O6 and a molecular weight of 732.97 g/mol. Its IUPAC name is (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid.

Molecular Properties

• Compound Name: (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid
• PubChem CID: 161389810
• Molecular Formula: C41H60N6O6
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.46
• IUPAC Name: (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid
• SMILES: CC(C)(O)[C@@H](N)C1CC1.CC(C)(O)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CC1.C[C@H](N[C@H](C(=O)O)C1CC1)c1ccccc1.O=CC1CC1
• InChI: InChI=1S/C17H22N4O2.C13H17NO2.C7H15NO.C4H6O/c1-17(2,23)14(10-5-6-10)21-16(22)11-7-18-15-13(11)20-12(8-19-15)9-3-4-9;1-9(10-5-3-2-4-6-10)14-12(13(15)16)11-7-8-11;1-7(2,9)6(8)5-3-4-5;5-3-4-1-2-4/h7-10,14,23H,3-6H2,1-2H3,(H,18,19)(H,21,22);2-6,9,11-12,14H,7-8H2,1H3,(H,15,16);5-6,9H,3-4,8H2,1-2H3;3-4H,1-2H2/t14-;9-,12-;6-;/m000./s1
• InChIKey: VSVKUQMKTJGPKY-HBQFHVRWSA-N
• XLogP: 5.40
• TPSA: 203.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid?

The IUPAC name of (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid (CID 161389810) is (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid.

What is the SMILES notation for (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid?

The canonical SMILES for (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid is CC(C)(O)[C@@H](N)C1CC1.CC(C)(O)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CC1.C[C@H](N[C@H](C(=O)O)C1CC1)c1ccccc1.O=CC1CC1.

What is the InChIKey of (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid?

The InChIKey is VSVKUQMKTJGPKY-HBQFHVRWSA-N. The full InChI is InChI=1S/C17H22N4O2.C13H17NO2.C7H15NO.C4H6O/c1-17(2,23)14(10-5-6-10)21-16(22)11-7-18-15-13(11)20-12(8-19-15)9-3-4-9;1-9(10-5-3-2-4-6-10)14-12(13(15)16)11-7-8-11;1-7(2,9)6(8)5-3-4-5;5-3-4-1-2-4/h7-10,14,23H,3-6H2,1-2H3,(H,18,19)(H,21,22);2-6,9,11-12,14H,7-8H2,1H3,(H,15,16);5-6,9H,3-4,8H2,1-2H3;3-4H,1-2H2/t14-;9-,12-;6-;/m000./s1.

What are the key properties of (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid?

(1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid has a molecular weight of 732.97 g/mol, XLogP of 5.40, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-amino-1-cyclopropyl-2-methylpropan-2-ol;cyclopropanecarbaldehyde;2-cyclopropyl-N-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(2S)-2-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]acetic acid is sourced from PubChem (CID 161389810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).