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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C76H95Cl2N9O13 — CID 161285141

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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161285141) has the molecular formula C76H95Cl2N9O13 and a molecular weight of 1413.55 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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161285141
• Molecular Formula: C76H95Cl2N9O13
• Molecular Weight: 1413.55 g/mol
• Exact Mass: 1411.64
• 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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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)CCC(=O)C4CCC5(CCOCC5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)cc2)C1)C(C)C.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/C46H59N5O9.C29H34N4O4.CH2Cl2/c1-28(2)40(48-44(56)58-5)42(54)50-23-7-8-36(50)35-26-34(27-47-35)32-11-9-30(10-12-32)31-13-15-33(16-14-31)38(52)17-18-39(53)37-19-20-46(21-24-60-25-22-46)51(37)43(55)41(29(3)4)49-45(57)59-6;1-18(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/h9-16,27-29,36-37,40-41H,7-8,17-26H2,1-6H3,(H,48,56)(H,49,57);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);1H2/t36-,37?,40-,41-;25-,27-;/m00./s1
• InChIKey: VFPNKUCPAMZYTN-MWARLPSJSA-N
• XLogP: 11.84
• TPSA: 287.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.55
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161285141) 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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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)CCC(=O)C4CCC5(CCOCC5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)cc2)C1)C(C)C.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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VFPNKUCPAMZYTN-MWARLPSJSA-N. The full InChI is InChI=1S/C46H59N5O9.C29H34N4O4.CH2Cl2/c1-28(2)40(48-44(56)58-5)42(54)50-23-7-8-36(50)35-26-34(27-47-35)32-11-9-30(10-12-32)31-13-15-33(16-14-31)38(52)17-18-39(53)37-19-20-46(21-24-60-25-22-46)51(37)43(55)41(29(3)4)49-45(57)59-6;1-18(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/h9-16,27-29,36-37,40-41H,7-8,17-26H2,1-6H3,(H,48,56)(H,49,57);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);1H2/t36-,37?,40-,41-;25-,27-;/m00./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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1413.55 g/mol, XLogP of 11.84, 22 rotatable bonds, 4 hydrogen bond donors, and 16 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;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-1-azaspiro[4.5]decan-2-yl]-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).