methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

About methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 147625693) has the molecular formula C42H49N5O5 and a molecular weight of 703.88 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Name	methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID	147625693
Molecular Formula	C42H49N5O5
Molecular Weight	703.88 g/mol
Exact Mass	703.37
IUPAC Name	methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILES	COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NNC(C)=O)C4)cc3)cc2)C1)C(C)C
InChI	InChI=1S/C42H49N5O5/c1-24(2)34(21-38(49)52-4)42(51)47-17-5-6-37(47)35-19-32(22-43-35)28-11-7-26(8-12-28)27-9-13-29(14-10-27)33-20-36(44-23-33)39-30-15-16-31(18-30)40(39)41(50)46-45-25(3)48/h7-14,22-24,30-31,34,37,39-40H,5-6,15-21H2,1-4H3,(H,45,48)(H,46,50)/t30-,31+,34-,37-,39-,40+/m0/s1
InChIKey	GESQHNIXQVDXQN-RNIOPXQJSA-N
XLogP	6.38
TPSA	129.53 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 147625693) is methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NNC(C)=O)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is GESQHNIXQVDXQN-RNIOPXQJSA-N. The full InChI is InChI=1S/C42H49N5O5/c1-24(2)34(21-38(49)52-4)42(51)47-17-5-6-37(47)35-19-32(22-43-35)28-11-7-26(8-12-28)27-9-13-29(14-10-27)33-20-36(44-23-33)39-30-15-16-31(18-30)40(39)41(50)46-45-25(3)48/h7-14,22-24,30-31,34,37,39-40H,5-6,15-21H2,1-4H3,(H,45,48)(H,46,50)/t30-,31+,34-,37-,39-,40+/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 703.88 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-(acetamidocarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 147625693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).