tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate

C31H42N6O6S — CID 170078120

IUPACtert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate
SMILESCOc1c(-c2cnc(CO[C@H]3CCC[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC(N[C@@H](C)CNC(=O)OC(C)(C)C)C3)sc12
InChIInChI=1S/C31H42N6O6S/c1-17(13-34-30(40)43-31(2,3)4)35-20-11-18(12-20)28(39)37-29-36-22-10-9-21(26(41-5)27(22)44-29)19-14-32-25(33-15-19)16-42-24-8-6-7-23(24)38/h9-10,14-15,17-18,20,23-24,35,38H,6-8,11-13,16H2,1-5H3,(H,34,40)(H,36,37,39)/t17-,18?,20?,23-,24-/m0/s1
InChIKeyLCPXYJZYMTVXTI-PBNJLLMJSA-N
MW626.78 g/mol
LogP4.41
Rot. Bonds11

About tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate

tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate (PubChem CID 170078120) has the molecular formula C31H42N6O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate
PubChem CID170078120
Molecular FormulaC31H42N6O6S
Molecular Weight626.78 g/mol
Exact Mass626.29
IUPAC Nametert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate
SMILESCOc1c(-c2cnc(CO[C@H]3CCC[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC(N[C@@H](C)CNC(=O)OC(C)(C)C)C3)sc12
InChIInChI=1S/C31H42N6O6S/c1-17(13-34-30(40)43-31(2,3)4)35-20-11-18(12-20)28(39)37-29-36-22-10-9-21(26(41-5)27(22)44-29)19-14-32-25(33-15-19)16-42-24-8-6-7-23(24)38/h9-10,14-15,17-18,20,23-24,35,38H,6-8,11-13,16H2,1-5H3,(H,34,40)(H,36,37,39)/t17-,18?,20?,23-,24-/m0/s1
InChIKeyLCPXYJZYMTVXTI-PBNJLLMJSA-N
XLogP4.41
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate (CID 170078120) is tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate is COc1c(-c2cnc(CO[C@H]3CCC[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC(N[C@@H](C)CNC(=O)OC(C)(C)C)C3)sc12.
What is the InChIKey of tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate?
The InChIKey is LCPXYJZYMTVXTI-PBNJLLMJSA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-17(13-34-30(40)43-31(2,3)4)35-20-11-18(12-20)28(39)37-29-36-22-10-9-21(26(41-5)27(22)44-29)19-14-32-25(33-15-19)16-42-24-8-6-7-23(24)38/h9-10,14-15,17-18,20,23-24,35,38H,6-8,11-13,16H2,1-5H3,(H,34,40)(H,36,37,39)/t17-,18?,20?,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate?
tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate has a molecular weight of 626.78 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate is sourced from PubChem (CID 170078120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).