(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide

C28H45N5O3 — CID 70975380

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

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide (PubChem CID 70975380) has the molecular formula C28H45N5O3 and a molecular weight of 499.70 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
• PubChem CID: 70975380
• Molecular Formula: C28H45N5O3
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.35
• IUPAC Name: (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CC(C)C)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C28H45N5O3/c1-18(2)16-32-14-15-33(28(36)25(19(3)4)31-26(34)20(5)29-6)24(17-32)27(35)30-23-13-9-11-21-10-7-8-12-22(21)23/h7-8,10,12,18-20,23-25,29H,9,11,13-17H2,1-6H3,(H,30,35)(H,31,34)/t20-,23?,24-,25-/m0/s1
• InChIKey: CKAXQMPTQHYGLO-PZFMYPBSSA-N
• XLogP: 2.10
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide (CID 70975380) is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CC(C)C)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

The InChIKey is CKAXQMPTQHYGLO-PZFMYPBSSA-N. The full InChI is InChI=1S/C28H45N5O3/c1-18(2)16-32-14-15-33(28(36)25(19(3)4)31-26(34)20(5)29-6)24(17-32)27(35)30-23-13-9-11-21-10-7-8-12-22(21)23/h7-8,10,12,18-20,23-25,29H,9,11,13-17H2,1-6H3,(H,30,35)(H,31,34)/t20-,23?,24-,25-/m0/s1.

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

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide is sourced from PubChem (CID 70975380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).