[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

C30H42N6O4 — CID 68803448

About [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 68803448) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• PubChem CID: 68803448
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cccnc2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C30H42N6O4/c1-20(2)27(34-28(37)21(3)31-4)29(38)36-16-15-35(18-22-9-8-14-32-17-22)19-26(36)40-30(39)33-25-13-7-11-23-10-5-6-12-24(23)25/h5-6,8-10,12,14,17,20-21,25-27,31H,7,11,13,15-16,18-19H2,1-4H3,(H,33,39)(H,34,37)/t21-,25?,26-,27-/m0/s1
• InChIKey: AZVJTDSASOHEJN-PCMJLEAHSA-N
• XLogP: 2.60
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 68803448) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

What is the SMILES notation for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The canonical SMILES for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cccnc2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The InChIKey is AZVJTDSASOHEJN-PCMJLEAHSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-20(2)27(34-28(37)21(3)31-4)29(38)36-16-15-35(18-22-9-8-14-32-17-22)19-26(36)40-30(39)33-25-13-7-11-23-10-5-6-12-24(23)25/h5-6,8-10,12,14,17,20-21,25-27,31H,7,11,13,15-16,18-19H2,1-4H3,(H,33,39)(H,34,37)/t21-,25?,26-,27-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 550.70 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 68803448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).