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

C24H37N5O4 — CID 68805842

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

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 68805842) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• PubChem CID: 68805842
• Molecular Formula: C24H37N5O4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.28
• IUPAC Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCNC[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C24H37N5O4/c1-15(2)21(28-22(30)16(3)25-4)23(31)29-13-12-26-14-20(29)33-24(32)27-19-11-7-9-17-8-5-6-10-18(17)19/h5-6,8,10,15-16,19-21,25-26H,7,9,11-14H2,1-4H3,(H,27,32)(H,28,30)/t16-,19?,20-,21-/m0/s1
• InChIKey: UMJMQEAFBVNZPN-WXYFQQAYSA-N
• XLogP: 1.30
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 68805842) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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]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]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCNC[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]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The InChIKey is UMJMQEAFBVNZPN-WXYFQQAYSA-N. The full InChI is InChI=1S/C24H37N5O4/c1-15(2)21(28-22(30)16(3)25-4)23(31)29-13-12-26-14-20(29)33-24(32)27-19-11-7-9-17-8-5-6-10-18(17)19/h5-6,8,10,15-16,19-21,25-26H,7,9,11-14H2,1-4H3,(H,27,32)(H,28,30)/t16-,19?,20-,21-/m0/s1.

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

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 459.59 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 68805842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).