tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

C42H48F3N5O5 — CID 90210582

IUPACtert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESCCCCN(Cc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H48F3N5O5/c1-6-7-20-49(40(53)55-41(3,4)5)25-29-16-18-35(19-17-29)50-26-33-24-36(47-37(33)48-38(50)51)32-21-31(22-34(23-32)42(43,44)45)15-11-12-28(2)46-39(52)54-27-30-13-9-8-10-14-30/h8-10,13-14,16-19,21-24,26,28H,6-7,11-12,15,20,25,27H2,1-5H3,(H,46,52)(H,47,48,51)/t28-/m0/s1
InChIKeyDUHCYVOZYQTESL-NDEPHWFRSA-N
MW759.87 g/mol
LogP9.57
Rot. Bonds14

About tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 90210582) has the molecular formula C42H48F3N5O5 and a molecular weight of 759.87 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
PubChem CID90210582
Molecular FormulaC42H48F3N5O5
Molecular Weight759.87 g/mol
Exact Mass759.36
IUPAC Nametert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
SMILESCCCCN(Cc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H48F3N5O5/c1-6-7-20-49(40(53)55-41(3,4)5)25-29-16-18-35(19-17-29)50-26-33-24-36(47-37(33)48-38(50)51)32-21-31(22-34(23-32)42(43,44)45)15-11-12-28(2)46-39(52)54-27-30-13-9-8-10-14-30/h8-10,13-14,16-19,21-24,26,28H,6-7,11-12,15,20,25,27H2,1-5H3,(H,46,52)(H,47,48,51)/t28-/m0/s1
InChIKeyDUHCYVOZYQTESL-NDEPHWFRSA-N
XLogP9.57
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 90210582) is tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is CCCCN(Cc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
The InChIKey is DUHCYVOZYQTESL-NDEPHWFRSA-N. The full InChI is InChI=1S/C42H48F3N5O5/c1-6-7-20-49(40(53)55-41(3,4)5)25-29-16-18-35(19-17-29)50-26-33-24-36(47-37(33)48-38(50)51)32-21-31(22-34(23-32)42(43,44)45)15-11-12-28(2)46-39(52)54-27-30-13-9-8-10-14-30/h8-10,13-14,16-19,21-24,26,28H,6-7,11-12,15,20,25,27H2,1-5H3,(H,46,52)(H,47,48,51)/t28-/m0/s1.
What are the key properties of tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?
tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate has a molecular weight of 759.87 g/mol, XLogP of 9.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 90210582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).