methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate

C33H39BrN4O4 — CID 20771321

About methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate

methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate (PubChem CID 20771321) has the molecular formula C33H39BrN4O4 and a molecular weight of 635.60 g/mol. Its IUPAC name is methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
• PubChem CID: 20771321
• Molecular Formula: C33H39BrN4O4
• Molecular Weight: 635.60 g/mol
• Exact Mass: 634.22
• IUPAC Name: methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
• SMILES: COC(=O)CCCN(CC[C@@H](C(=O)NCc1ccccc1)N(C(N)=O)c1ccc(Br)cc1)C1CCCc2ccccc21
• InChI: InChI=1S/C33H39BrN4O4/c1-42-31(39)15-8-21-37(29-14-7-12-25-11-5-6-13-28(25)29)22-20-30(32(40)36-23-24-9-3-2-4-10-24)38(33(35)41)27-18-16-26(34)17-19-27/h2-6,9-11,13,16-19,29-30H,7-8,12,14-15,20-23H2,1H3,(H2,35,41)(H,36,40)/t29?,30-/m0/s1
• InChIKey: ULMBWQVHTYRCHS-ZSXSBBPPSA-N
• XLogP: 5.74
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?

The IUPAC name of methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate (CID 20771321) is methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate.

What is the SMILES notation for methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?

The canonical SMILES for methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate is COC(=O)CCCN(CC[C@@H](C(=O)NCc1ccccc1)N(C(N)=O)c1ccc(Br)cc1)C1CCCc2ccccc21.

What is the InChIKey of methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?

The InChIKey is ULMBWQVHTYRCHS-ZSXSBBPPSA-N. The full InChI is InChI=1S/C33H39BrN4O4/c1-42-31(39)15-8-21-37(29-14-7-12-25-11-5-6-13-28(25)29)22-20-30(32(40)36-23-24-9-3-2-4-10-24)38(33(35)41)27-18-16-26(34)17-19-27/h2-6,9-11,13,16-19,29-30H,7-8,12,14-15,20-23H2,1H3,(H2,35,41)(H,36,40)/t29?,30-/m0/s1.

What are the key properties of methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?

methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate has a molecular weight of 635.60 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate is sourced from PubChem (CID 20771321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).