tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

About tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 161298421) has the molecular formula C38H45N5O5 and a molecular weight of 651.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID	161298421
Molecular Formula	C38H45N5O5
Molecular Weight	651.81 g/mol
Exact Mass	651.34
IUPAC Name	tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)cc2)C1)C(C)C
InChI	InChI=1S/C38H45N5O5/c1-25(2)34(41-36(45)47-6)35(44)42-19-9-13-32(42)31-22-29(24-40-31)28-17-15-26(16-18-28)11-7-8-12-27-21-30(39-23-27)33-14-10-20-43(33)37(46)48-38(3,4)5/h15-18,23-25,32-34H,9-10,13-14,19-22H2,1-6H3,(H,41,45)/t32-,33-,34-/m0/s1
InChIKey	FAJSYVUAFKNJSA-AFEGWXKPSA-N
XLogP	5.73
TPSA	112.90 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 161298421) is tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#CC#CC3=CN=C([C@@H]4CCCN4C(=O)OC(C)(C)C)C3)cc2)C1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is FAJSYVUAFKNJSA-AFEGWXKPSA-N. The full InChI is InChI=1S/C38H45N5O5/c1-25(2)34(41-36(45)47-6)35(44)42-19-9-13-32(42)31-22-29(24-40-31)28-17-15-26(16-18-28)11-7-8-12-27-21-30(39-23-27)33-14-10-20-43(33)37(46)48-38(3,4)5/h15-18,23-25,32-34H,9-10,13-14,19-22H2,1-6H3,(H,41,45)/t32-,33-,34-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 651.81 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161298421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).