(2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C55H73ClN8O8 — CID 164864711

About (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

(2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164864711) has the molecular formula C55H73ClN8O8 and a molecular weight of 1009.69 g/mol. Its IUPAC name is (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 164864711
• Molecular Formula: C55H73ClN8O8
• Molecular Weight: 1009.69 g/mol
• Exact Mass: 1008.52
• IUPAC Name: (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• SMILES: C#C[C@@]1(CC)CC(=O)N([C@H](CCOC)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(CCC4(C)C[C@H](NC(=O)C5C[C@@H]5C(CCOC)N5C(=O)C[C@@](C=C)(CC)N=C5N)c5cc(Cl)ccc5O4)cc32)C(N)=N1
• InChI: InChI=1S/C55H73ClN8O8/c1-10-54(11-2)30-46(65)63(50(57)61-54)42(19-22-69-8)34-26-36(34)48(67)59-40-28-52(5,6)71-44-16-14-32(24-38(40)44)18-21-53(7)29-41(39-25-33(56)15-17-45(39)72-53)60-49(68)37-27-35(37)43(20-23-70-9)64-47(66)31-55(12-3,13-4)62-51(64)58/h1,12,14-17,24-25,34-37,40-43H,3,11,13,18-23,26-31H2,2,4-9H3,(H2,57,61)(H2,58,62)(H,59,67)(H,60,68)/t34?,35-,36?,37?,40-,41-,42+,43?,53?,54+,55+/m0/s1
• InChIKey: ZYDJZLYLCQJMHK-KDZXEQATSA-N
• XLogP: 6.68
• TPSA: 212.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164864711) is (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is C#C[C@@]1(CC)CC(=O)N([C@H](CCOC)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccc(CCC4(C)C[C@H](NC(=O)C5C[C@@H]5C(CCOC)N5C(=O)C[C@@](C=C)(CC)N=C5N)c5cc(Cl)ccc5O4)cc32)C(N)=N1.

What is the InChIKey of (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is ZYDJZLYLCQJMHK-KDZXEQATSA-N. The full InChI is InChI=1S/C55H73ClN8O8/c1-10-54(11-2)30-46(65)63(50(57)61-54)42(19-22-69-8)34-26-36(34)48(67)59-40-28-52(5,6)71-44-16-14-32(24-38(40)44)18-21-53(7)29-41(39-25-33(56)15-17-45(39)72-53)60-49(68)37-27-35(37)43(20-23-70-9)64-47(66)31-55(12-3,13-4)62-51(64)58/h1,12,14-17,24-25,34-37,40-43H,3,11,13,18-23,26-31H2,2,4-9H3,(H2,57,61)(H2,58,62)(H,59,67)(H,60,68)/t34?,35-,36?,37?,40-,41-,42+,43?,53?,54+,55+/m0/s1.

What are the key properties of (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

(2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 1009.69 g/mol, XLogP of 6.68, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(4R)-2-amino-4-ethenyl-4-ethyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]-N-[(4S)-2-[2-[(4S)-4-[[2-[(1R)-1-[(4R)-2-amino-4-ethyl-4-ethynyl-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethyl]-6-chloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164864711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).