benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C40H44N6O5S — CID 11950329

IUPACbenzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)nc2s1
InChIInChI=1S/C40H44N6O5S/c1-5-31-24-32-34(45-20-22-46(23-21-45)37(48)30-18-16-29(17-19-30)28-14-10-7-11-15-28)42-38(44-36(32)52-31)43-35(47)33(26-51-40(2,3)4)41-39(49)50-25-27-12-8-6-9-13-27/h6-19,24,33H,5,20-23,25-26H2,1-4H3,(H,41,49)(H,42,43,44,47)/t33-/m0/s1
InChIKeyVLMIDMZVHGOALG-XIFFEERXSA-N
MW720.90 g/mol
LogP6.93
Rot. Bonds11

About benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 11950329) has the molecular formula C40H44N6O5S and a molecular weight of 720.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID11950329
Molecular FormulaC40H44N6O5S
Molecular Weight720.90 g/mol
Exact Mass720.31
IUPAC Namebenzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)nc2s1
InChIInChI=1S/C40H44N6O5S/c1-5-31-24-32-34(45-20-22-46(23-21-45)37(48)30-18-16-29(17-19-30)28-14-10-7-11-15-28)42-38(44-36(32)52-31)43-35(47)33(26-51-40(2,3)4)41-39(49)50-25-27-12-8-6-9-13-27/h6-19,24,33H,5,20-23,25-26H2,1-4H3,(H,41,49)(H,42,43,44,47)/t33-/m0/s1
InChIKeyVLMIDMZVHGOALG-XIFFEERXSA-N
XLogP6.93
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 11950329) is benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)nc2s1.
What is the InChIKey of benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is VLMIDMZVHGOALG-XIFFEERXSA-N. The full InChI is InChI=1S/C40H44N6O5S/c1-5-31-24-32-34(45-20-22-46(23-21-45)37(48)30-18-16-29(17-19-30)28-14-10-7-11-15-28)42-38(44-36(32)52-31)43-35(47)33(26-51-40(2,3)4)41-39(49)50-25-27-12-8-6-9-13-27/h6-19,24,33H,5,20-23,25-26H2,1-4H3,(H,41,49)(H,42,43,44,47)/t33-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 720.90 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11950329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).