dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

About dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123689782) has the molecular formula C30H36Cl2N4O4 and a molecular weight of 587.55 g/mol. Its IUPAC name is dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	123689782
Molecular Formula	C30H36Cl2N4O4
Molecular Weight	587.55 g/mol
Exact Mass	586.21
IUPAC Name	dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CN)cc3)cc2)C1)C(C)C.ClCCl
InChI	InChI=1S/C29H34N4O4.CH2Cl2/c1-18(2)27(32-29(36)37-3)28(35)33-14-4-5-25(33)24-15-23(17-31-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)26(34)16-30;2-1-3/h6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);1H2/t25-,27-;/m0./s1
InChIKey	QTCXSYYHOZZNRA-IFYQUOOLSA-N
XLogP	5.47
TPSA	114.09 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123689782) is dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CN)cc3)cc2)C1)C(C)C.ClCCl.

What is the InChIKey of dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QTCXSYYHOZZNRA-IFYQUOOLSA-N. The full InChI is InChI=1S/C29H34N4O4.CH2Cl2/c1-18(2)27(32-29(36)37-3)28(35)33-14-4-5-25(33)24-15-23(17-31-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)26(34)16-30;2-1-3/h6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);1H2/t25-,27-;/m0./s1.

What are the key properties of dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 587.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123689782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).