propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride

C33H44ClN5O4S — CID 67612215

About propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride

propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride (PubChem CID 67612215) has the molecular formula C33H44ClN5O4S and a molecular weight of 642.27 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride
• PubChem CID: 67612215
• Molecular Formula: C33H44ClN5O4S
• Molecular Weight: 642.27 g/mol
• Exact Mass: 641.28
• IUPAC Name: propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride
• SMILES: CSCCC(NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CNc1ccncc1)C(=O)OC(C)C.Cl
• InChI: InChI=1S/C33H43N5O4S.ClH/c1-24(2)42-33(41)30(15-19-43-3)36-31(39)23-37(21-26-10-6-9-25-8-4-5-12-29(25)26)22-28-11-7-18-38(28)32(40)20-35-27-13-16-34-17-14-27;/h4-6,8-10,12-14,16-17,24,28,30H,7,11,15,18-23H2,1-3H3,(H,34,35)(H,36,39);1H/t28-,30?;/m0./s1
• InChIKey: UILGTOJXWFCGDU-RFZSCVTMSA-N
• XLogP: 4.75
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.27
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride?

The IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride (CID 67612215) is propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride.

What is the SMILES notation for propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride?

The canonical SMILES for propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride is CSCCC(NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CNc1ccncc1)C(=O)OC(C)C.Cl.

What is the InChIKey of propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride?

The InChIKey is UILGTOJXWFCGDU-RFZSCVTMSA-N. The full InChI is InChI=1S/C33H43N5O4S.ClH/c1-24(2)42-33(41)30(15-19-43-3)36-31(39)23-37(21-26-10-6-9-25-8-4-5-12-29(25)26)22-28-11-7-18-38(28)32(40)20-35-27-13-16-34-17-14-27;/h4-6,8-10,12-14,16-17,24,28,30H,7,11,15,18-23H2,1-3H3,(H,34,35)(H,36,39);1H/t28-,30?;/m0./s1.

What are the key properties of propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride?

propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride has a molecular weight of 642.27 g/mol, XLogP of 4.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 67612215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).