(2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C22H32N4O2 — CID 90147729

About (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 90147729) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 90147729
• Molecular Formula: C22H32N4O2
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.25
• IUPAC Name: (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: C=C(NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)[C@H](C)NC
• InChI: InChI=1S/C22H32N4O2/c1-15(23-3)16(2)24-14-21(27)26-13-7-12-20(26)22(28)25-19-11-6-9-17-8-4-5-10-18(17)19/h4-5,8,10,15,19-20,23-24H,2,6-7,9,11-14H2,1,3H3,(H,25,28)/t15-,19+,20-/m0/s1
• InChIKey: DTCVOFGTZZWGKZ-BEVDRBHNSA-N
• XLogP: 1.88
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 90147729) is (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C=C(NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)[C@H](C)NC.

What is the InChIKey of (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is DTCVOFGTZZWGKZ-BEVDRBHNSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15(23-3)16(2)24-14-21(27)26-13-7-12-20(26)22(28)25-19-11-6-9-17-8-4-5-10-18(17)19/h4-5,8,10,15,19-20,23-24H,2,6-7,9,11-14H2,1,3H3,(H,25,28)/t15-,19+,20-/m0/s1.

What are the key properties of (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90147729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).