tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate

C44H48Cl2N12O10 — CID 175633386

IUPACtert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
SMILESC=CC(=O)N1[C@H](C(N)=O)COC[C@H]1c1cc(Cl)nc(-c2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)CNC(=O)[C@@H]3COC[C@@H](c4cc(Cl)nc(-c5cc(N)ncn5)c4)N3C(=O)C=C)ncn2)c1
InChIInChI=1S/C44H48Cl2N12O10/c1-8-37(59)56-29(16-65-18-31(56)39(48)61)23-11-28(55-34(46)12-23)26-15-36(53-22-51-26)58(41(63)67-43(3,4)5)42(64)68-44(6,7)20-49-40(62)32-19-66-17-30(57(32)38(60)9-2)24-10-27(54-33(45)13-24)25-14-35(47)52-21-50-25/h8-15,21-22,29-32H,1-2,16-20H2,3-7H3,(H2,48,61)(H,49,62)(H2,47,50,52)/t29-,30-,31-,32-/m0/s1
InChIKeyVONBAYMQMVIHCX-YDPTYEFTSA-N
MW975.85 g/mol
LogP4.15
Rot. Bonds12

About tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate

tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate (PubChem CID 175633386) has the molecular formula C44H48Cl2N12O10 and a molecular weight of 975.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
PubChem CID175633386
Molecular FormulaC44H48Cl2N12O10
Molecular Weight975.85 g/mol
Exact Mass974.30
IUPAC Nametert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
SMILESC=CC(=O)N1[C@H](C(N)=O)COC[C@H]1c1cc(Cl)nc(-c2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)CNC(=O)[C@@H]3COC[C@@H](c4cc(Cl)nc(-c5cc(N)ncn5)c4)N3C(=O)C=C)ncn2)c1
InChIInChI=1S/C44H48Cl2N12O10/c1-8-37(59)56-29(16-65-18-31(56)39(48)61)23-11-28(55-34(46)12-23)26-15-36(53-22-51-26)58(41(63)67-43(3,4)5)42(64)68-44(6,7)20-49-40(62)32-19-66-17-30(57(32)38(60)9-2)24-10-27(54-33(45)13-24)25-14-35(47)52-21-50-25/h8-15,21-22,29-32H,1-2,16-20H2,3-7H3,(H2,48,61)(H,49,62)(H2,47,50,52)/t29-,30-,31-,32-/m0/s1
InChIKeyVONBAYMQMVIHCX-YDPTYEFTSA-N
XLogP4.15
TPSA290.47 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.85
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate (CID 175633386) is tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate is C=CC(=O)N1[C@H](C(N)=O)COC[C@H]1c1cc(Cl)nc(-c2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)CNC(=O)[C@@H]3COC[C@@H](c4cc(Cl)nc(-c5cc(N)ncn5)c4)N3C(=O)C=C)ncn2)c1.
What is the InChIKey of tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate?
The InChIKey is VONBAYMQMVIHCX-YDPTYEFTSA-N. The full InChI is InChI=1S/C44H48Cl2N12O10/c1-8-37(59)56-29(16-65-18-31(56)39(48)61)23-11-28(55-34(46)12-23)26-15-36(53-22-51-26)58(41(63)67-43(3,4)5)42(64)68-44(6,7)20-49-40(62)32-19-66-17-30(57(32)38(60)9-2)24-10-27(54-33(45)13-24)25-14-35(47)52-21-50-25/h8-15,21-22,29-32H,1-2,16-20H2,3-7H3,(H2,48,61)(H,49,62)(H2,47,50,52)/t29-,30-,31-,32-/m0/s1.
What are the key properties of tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate?
tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate has a molecular weight of 975.85 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 175633386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).