tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C46H56ClFN6O7 — CID 71137224

IUPACtert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC[C@@H](CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](C)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C46H56ClFN6O7/c1-29(50-43(57)59-28-31-15-10-9-11-16-31)14-12-17-32-24-36(39(48)37(47)25-32)38-26-34-27-54(41(55)52-40(34)51-38)35-20-18-33(19-21-35)30(2)53(44(58)61-46(6,7)8)23-13-22-49-42(56)60-45(3,4)5/h9-11,15-16,18-21,24-27,29-30H,12-14,17,22-23,28H2,1-8H3,(H,49,56)(H,50,57)(H,51,52,55)/t29-,30-/m0/s1
InChIKeyWTNXBTGTYUTYLU-KYJUHHDHSA-N
MW859.44 g/mol
LogP10.02
Rot. Bonds15

About tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 71137224) has the molecular formula C46H56ClFN6O7 and a molecular weight of 859.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID71137224
Molecular FormulaC46H56ClFN6O7
Molecular Weight859.44 g/mol
Exact Mass858.39
IUPAC Nametert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC[C@@H](CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](C)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C46H56ClFN6O7/c1-29(50-43(57)59-28-31-15-10-9-11-16-31)14-12-17-32-24-36(39(48)37(47)25-32)38-26-34-27-54(41(55)52-40(34)51-38)35-20-18-33(19-21-35)30(2)53(44(58)61-46(6,7)8)23-13-22-49-42(56)60-45(3,4)5/h9-11,15-16,18-21,24-27,29-30H,12-14,17,22-23,28H2,1-8H3,(H,49,56)(H,50,57)(H,51,52,55)/t29-,30-/m0/s1
InChIKeyWTNXBTGTYUTYLU-KYJUHHDHSA-N
XLogP10.02
TPSA156.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.44
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 71137224) is tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C[C@@H](CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](C)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is WTNXBTGTYUTYLU-KYJUHHDHSA-N. The full InChI is InChI=1S/C46H56ClFN6O7/c1-29(50-43(57)59-28-31-15-10-9-11-16-31)14-12-17-32-24-36(39(48)37(47)25-32)38-26-34-27-54(41(55)52-40(34)51-38)35-20-18-33(19-21-35)30(2)53(44(58)61-46(6,7)8)23-13-22-49-42(56)60-45(3,4)5/h9-11,15-16,18-21,24-27,29-30H,12-14,17,22-23,28H2,1-8H3,(H,49,56)(H,50,57)(H,51,52,55)/t29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 859.44 g/mol, XLogP of 10.02, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[6-[3-chloro-2-fluoro-5-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 71137224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).