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

C32H45N5O4 — CID 91545636

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

(2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide (PubChem CID 91545636) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
• PubChem CID: 91545636
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cccc(OC)c2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C32H45N5O4/c1-21(2)29(35-30(38)22(3)33-4)32(40)37-17-16-36(19-23-10-8-13-25(18-23)41-5)20-28(37)31(39)34-27-15-9-12-24-11-6-7-14-26(24)27/h6-8,10-11,13-14,18,21-22,27-29,33H,9,12,15-17,19-20H2,1-5H3,(H,34,39)(H,35,38)/t22-,27?,28-,29-/m0/s1
• InChIKey: XPGUGZHFMVEKKO-QGHKMFFHSA-N
• XLogP: 2.65
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide (CID 91545636) is (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide.

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

The canonical SMILES for (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cccc(OC)c2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.

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

The InChIKey is XPGUGZHFMVEKKO-QGHKMFFHSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-21(2)29(35-30(38)22(3)33-4)32(40)37-17-16-36(19-23-10-8-13-25(18-23)41-5)20-28(37)31(39)34-27-15-9-12-24-11-6-7-14-26(24)27/h6-8,10-11,13-14,18,21-22,27-29,33H,9,12,15-17,19-20H2,1-5H3,(H,34,39)(H,35,38)/t22-,27?,28-,29-/m0/s1.

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

(2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide is sourced from PubChem (CID 91545636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).