tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate

C37H36Cl2FN9O5 — CID 58431226

IUPACtert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C37H36Cl2FN9O5/c1-35(2,3)54-34(53)44-15-10-26(29(50)47-37(11-12-37)31-42-13-5-14-43-31)46-30(51)27-20-45-33-48(23-16-24(38)28(40)25(39)17-23)32(52)36(4,49(27)33)18-21-6-8-22(19-41)9-7-21/h5-9,13-14,16-17,20,26H,10-12,15,18H2,1-4H3,(H,44,53)(H,46,51)(H,47,50)/t26-,36+/m0/s1
InChIKeyKMJLVRRTUWXUMM-RGJYROARSA-N
MW776.66 g/mol
LogP5.45
Rot. Bonds11

About tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate

tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate (PubChem CID 58431226) has the molecular formula C37H36Cl2FN9O5 and a molecular weight of 776.66 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate
PubChem CID58431226
Molecular FormulaC37H36Cl2FN9O5
Molecular Weight776.66 g/mol
Exact Mass775.22
IUPAC Nametert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C37H36Cl2FN9O5/c1-35(2,3)54-34(53)44-15-10-26(29(50)47-37(11-12-37)31-42-13-5-14-43-31)46-30(51)27-20-45-33-48(23-16-24(38)28(40)25(39)17-23)32(52)36(4,49(27)33)18-21-6-8-22(19-41)9-7-21/h5-9,13-14,16-17,20,26H,10-12,15,18H2,1-4H3,(H,44,53)(H,46,51)(H,47,50)/t26-,36+/m0/s1
InChIKeyKMJLVRRTUWXUMM-RGJYROARSA-N
XLogP5.45
TPSA184.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.66
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate (CID 58431226) is tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ncccn2)CC1.
What is the InChIKey of tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate?
The InChIKey is KMJLVRRTUWXUMM-RGJYROARSA-N. The full InChI is InChI=1S/C37H36Cl2FN9O5/c1-35(2,3)54-34(53)44-15-10-26(29(50)47-37(11-12-37)31-42-13-5-14-43-31)46-30(51)27-20-45-33-48(23-16-24(38)28(40)25(39)17-23)32(52)36(4,49(27)33)18-21-6-8-22(19-41)9-7-21/h5-9,13-14,16-17,20,26H,10-12,15,18H2,1-4H3,(H,44,53)(H,46,51)(H,47,50)/t26-,36+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate?
tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate has a molecular weight of 776.66 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-4-oxo-4-[(1-pyrimidin-2-ylcyclopropyl)amino]butyl]carbamate is sourced from PubChem (CID 58431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).