tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C37H48N6O5S2 — CID 57052042

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(O)CSc1nc2ccccc2s1
InChIInChI=1S/C37H48N6O5S2/c1-37(2,3)48-35(47)42-29(19-25-14-8-5-9-15-25)33(45)41-30(20-26-21-38-23-39-26)34(46)40-28(18-24-12-6-4-7-13-24)31(44)22-49-36-43-27-16-10-11-17-32(27)50-36/h5,8-11,14-17,21,23-24,28-31,44H,4,6-7,12-13,18-20,22H2,1-3H3,(H,38,39)(H,40,46)(H,41,45)(H,42,47)/t28-,29-,30-,31?/m0/s1
InChIKeyRKNHKXVMNBGAQS-PFDUYEAOSA-N
MW720.96 g/mol
LogP5.79
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57052042) has the molecular formula C37H48N6O5S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID57052042
Molecular FormulaC37H48N6O5S2
Molecular Weight720.96 g/mol
Exact Mass720.31
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(O)CSc1nc2ccccc2s1
InChIInChI=1S/C37H48N6O5S2/c1-37(2,3)48-35(47)42-29(19-25-14-8-5-9-15-25)33(45)41-30(20-26-21-38-23-39-26)34(46)40-28(18-24-12-6-4-7-13-24)31(44)22-49-36-43-27-16-10-11-17-32(27)50-36/h5,8-11,14-17,21,23-24,28-31,44H,4,6-7,12-13,18-20,22H2,1-3H3,(H,38,39)(H,40,46)(H,41,45)(H,42,47)/t28-,29-,30-,31?/m0/s1
InChIKeyRKNHKXVMNBGAQS-PFDUYEAOSA-N
XLogP5.79
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57052042) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(O)CSc1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RKNHKXVMNBGAQS-PFDUYEAOSA-N. The full InChI is InChI=1S/C37H48N6O5S2/c1-37(2,3)48-35(47)42-29(19-25-14-8-5-9-15-25)33(45)41-30(20-26-21-38-23-39-26)34(46)40-28(18-24-12-6-4-7-13-24)31(44)22-49-36-43-27-16-10-11-17-32(27)50-36/h5,8-11,14-17,21,23-24,28-31,44H,4,6-7,12-13,18-20,22H2,1-3H3,(H,38,39)(H,40,46)(H,41,45)(H,42,47)/t28-,29-,30-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 720.96 g/mol, XLogP of 5.79, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57052042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).