tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate

C57H77Cl2F2N9O11 — CID 123824320

IUPACtert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
SMILESCC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl.CC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C29H39ClFN5O6.C28H38ClFN4O5/c1-16(37)23-22(34-26(32)39)21(25(38)41-28(2,3)4)24(36(23)14-17-13-18(31)10-11-20(17)30)35-12-8-9-19(15-35)33-27(40)42-29(5,6)7;1-16(35)23-22(31)21(25(36)38-27(2,3)4)24(34(23)14-17-13-18(30)10-11-20(17)29)33-12-8-9-19(15-33)32-26(37)39-28(5,6)7/h10-11,13,19H,8-9,12,14-15H2,1-7H3,(H,33,40)(H3,32,34,39);10-11,13,19H,8-9,12,14-15,31H2,1-7H3,(H,32,37)/t2*19-/m11/s1
InChIKeyCZMYYXHEUQKLLH-ARRWCHTLSA-N
MW1173.20 g/mol
LogP11.03
Rot. Bonds13

About tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate

tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate (PubChem CID 123824320) has the molecular formula C57H77Cl2F2N9O11 and a molecular weight of 1173.20 g/mol. Its IUPAC name is tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
PubChem CID123824320
Molecular FormulaC57H77Cl2F2N9O11
Molecular Weight1173.20 g/mol
Exact Mass1171.51
IUPAC Nametert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
SMILESCC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl.CC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C29H39ClFN5O6.C28H38ClFN4O5/c1-16(37)23-22(34-26(32)39)21(25(38)41-28(2,3)4)24(36(23)14-17-13-18(31)10-11-20(17)30)35-12-8-9-19(15-35)33-27(40)42-29(5,6)7;1-16(35)23-22(31)21(25(36)38-27(2,3)4)24(34(23)14-17-13-18(30)10-11-20(17)29)33-12-8-9-19(15-33)32-26(37)39-28(5,6)7/h10-11,13,19H,8-9,12,14-15H2,1-7H3,(H,33,40)(H3,32,34,39);10-11,13,19H,8-9,12,14-15,31H2,1-7H3,(H,32,37)/t2*19-/m11/s1
InChIKeyCZMYYXHEUQKLLH-ARRWCHTLSA-N
XLogP11.03
TPSA260.88 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.20
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 57789974
5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 57886925
Methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-1-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 57886945
methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-3-(4-methoxybenzyl)-1-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 57886948
methyl 5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 57886977
tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 58103607
tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
CID 58103608
tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
CID 58103611
4-O-tert-butyl 2-O-ethyl 3-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
CID 58103612
tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 58103614
4-O-tert-butyl 2-O-ethyl 3-amino-1-[(2-chloro-5-fluorophenyl)methyl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2,4-dicarboxylate
CID 58103615
Tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 70244573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate (CID 123824320) is tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate is CC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl.CC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The InChIKey is CZMYYXHEUQKLLH-ARRWCHTLSA-N. The full InChI is InChI=1S/C29H39ClFN5O6.C28H38ClFN4O5/c1-16(37)23-22(34-26(32)39)21(25(38)41-28(2,3)4)24(36(23)14-17-13-18(31)10-11-20(17)30)35-12-8-9-19(15-35)33-27(40)42-29(5,6)7;1-16(35)23-22(31)21(25(36)38-27(2,3)4)24(34(23)14-17-13-18(30)10-11-20(17)29)33-12-8-9-19(15-33)32-26(37)39-28(5,6)7/h10-11,13,19H,8-9,12,14-15H2,1-7H3,(H,33,40)(H3,32,34,39);10-11,13,19H,8-9,12,14-15,31H2,1-7H3,(H,32,37)/t2*19-/m11/s1.
What are the key properties of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate has a molecular weight of 1173.20 g/mol, XLogP of 11.03, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate;tert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 123824320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).