methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C34H40N2O3 — CID 161151828

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 161151828) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 161151828
• Molecular Formula: C34H40N2O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.30
• IUPAC Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3C3CCC4C3)cc2)C1)C(C)C
• InChI: InChI=1S/C34H40N2O3/c1-20(2)28(18-31(37)39-4)34(38)36-15-5-6-30(36)29-17-26(19-35-29)22-8-10-23(11-9-22)27-14-7-21(3)32-24-12-13-25(16-24)33(27)32/h7-11,14,19-20,24-25,28,30H,5-6,12-13,15-18H2,1-4H3/t24?,25?,28-,30-/m0/s1
• InChIKey: XHJFTHIUDHZRCE-YVBNDBFTSA-N
• XLogP: 7.04
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 161151828) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3C3CCC4C3)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is XHJFTHIUDHZRCE-YVBNDBFTSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-20(2)28(18-31(37)39-4)34(38)36-15-5-6-30(36)29-17-26(19-35-29)22-8-10-23(11-9-22)27-14-7-21(3)32-24-12-13-25(16-24)33(27)32/h7-11,14,19-20,24-25,28,30H,5-6,12-13,15-18H2,1-4H3/t24?,25?,28-,30-/m0/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 524.71 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 161151828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).