tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

C35H48N4O9 — CID 168763128

IUPACtert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NOC(C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(=N/C3(CCNC(=O)OCc4ccccc4)CC3)NO)ccc2O1
InChIInChI=1S/C35H48N4O9/c1-32(2,3)46-29(40)34(7,48-39-31(42)47-33(4,5)6)27-16-14-24-21-25(13-15-26(24)45-27)28(38-43)37-35(17-18-35)19-20-36-30(41)44-22-23-11-9-8-10-12-23/h8-13,15,21,27,43H,14,16-20,22H2,1-7H3,(H,36,41)(H,37,38)(H,39,42)/t27-,34?/m1/s1
InChIKeyYWBZJXQADZYCSI-RVLHTLCESA-N
MW668.79 g/mol
LogP5.51
Rot. Bonds11

About tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (PubChem CID 168763128) has the molecular formula C35H48N4O9 and a molecular weight of 668.79 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
PubChem CID168763128
Molecular FormulaC35H48N4O9
Molecular Weight668.79 g/mol
Exact Mass668.34
IUPAC Nametert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NOC(C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(=N/C3(CCNC(=O)OCc4ccccc4)CC3)NO)ccc2O1
InChIInChI=1S/C35H48N4O9/c1-32(2,3)46-29(40)34(7,48-39-31(42)47-33(4,5)6)27-16-14-24-21-25(13-15-26(24)45-27)28(38-43)37-35(17-18-35)19-20-36-30(41)44-22-23-11-9-8-10-12-23/h8-13,15,21,27,43H,14,16-20,22H2,1-7H3,(H,36,41)(H,37,38)(H,39,42)/t27-,34?/m1/s1
InChIKeyYWBZJXQADZYCSI-RVLHTLCESA-N
XLogP5.51
TPSA166.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The IUPAC name of tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (CID 168763128) is tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.
What is the SMILES notation for tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The canonical SMILES for tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is CC(C)(C)OC(=O)NOC(C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(=N/C3(CCNC(=O)OCc4ccccc4)CC3)NO)ccc2O1.
What is the InChIKey of tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The InChIKey is YWBZJXQADZYCSI-RVLHTLCESA-N. The full InChI is InChI=1S/C35H48N4O9/c1-32(2,3)46-29(40)34(7,48-39-31(42)47-33(4,5)6)27-16-14-24-21-25(13-15-26(24)45-27)28(38-43)37-35(17-18-35)19-20-36-30(41)44-22-23-11-9-8-10-12-23/h8-13,15,21,27,43H,14,16-20,22H2,1-7H3,(H,36,41)(H,37,38)(H,39,42)/t27-,34?/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate has a molecular weight of 668.79 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is sourced from PubChem (CID 168763128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).