2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine

C39H68N6O8 — CID 176698081

About 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine

2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine (PubChem CID 176698081) has the molecular formula C39H68N6O8 and a molecular weight of 749.01 g/mol. Its IUPAC name is 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine.

Molecular Properties

• Compound Name: 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine
• PubChem CID: 176698081
• Molecular Formula: C39H68N6O8
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.51
• IUPAC Name: 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine
• SMILES: C=C(C)N.CCCN(CCC)CC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(COC)CO1.COc1ccc(C)cc1.NCC=O
• InChI: InChI=1S/C26H46N4O6.C8H10O.C3H7N.C2H5NO/c1-5-12-30(13-6-2)16-23(32)28-19(3)25(34)27-15-22(31)29-21(14-20-10-8-7-9-11-20)24(33)26(17-35-4)18-36-26;1-7-3-5-8(9-2)6-4-7;1-3(2)4;3-1-2-4/h19-21H,5-18H2,1-4H3,(H,27,34)(H,28,32)(H,29,31);3-6H,1-2H3;1,4H2,2H3;2H,1,3H2/t19-,21-,26+;;;/m0.../s1
• InChIKey: YOSXBRBSEDTGEG-CBUDMFJJSA-N
• XLogP: 2.80
• TPSA: 207.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine?

The IUPAC name of 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine (CID 176698081) is 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine.

What is the SMILES notation for 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine?

The canonical SMILES for 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine is C=C(C)N.CCCN(CCC)CC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(COC)CO1.COc1ccc(C)cc1.NCC=O.

What is the InChIKey of 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine?

The InChIKey is YOSXBRBSEDTGEG-CBUDMFJJSA-N. The full InChI is InChI=1S/C26H46N4O6.C8H10O.C3H7N.C2H5NO/c1-5-12-30(13-6-2)16-23(32)28-19(3)25(34)27-15-22(31)29-21(14-20-10-8-7-9-11-20)24(33)26(17-35-4)18-36-26;1-7-3-5-8(9-2)6-4-7;1-3(2)4;3-1-2-4/h19-21H,5-18H2,1-4H3,(H,27,34)(H,28,32)(H,29,31);3-6H,1-2H3;1,4H2,2H3;2H,1,3H2/t19-,21-,26+;;;/m0.../s1.

What are the key properties of 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine?

2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine has a molecular weight of 749.01 g/mol, XLogP of 2.80, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetaldehyde;(2S)-N-[2-[[(2S)-3-cyclohexyl-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[2-(dipropylamino)acetyl]amino]propanamide;1-methoxy-4-methylbenzene;prop-1-en-2-amine is sourced from PubChem (CID 176698081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).