2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate

C63H90N14O11S — CID 155371945

About 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate

2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate (PubChem CID 155371945) has the molecular formula C63H90N14O11S and a molecular weight of 1251.57 g/mol. Its IUPAC name is 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
• PubChem CID: 155371945
• Molecular Formula: C63H90N14O11S
• Molecular Weight: 1251.57 g/mol
• Exact Mass: 1250.66
• IUPAC Name: 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NNC(=O)OCCOCCNC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C2)cs1
• InChI: InChI=1S/C63H90N14O11S/c1-8-26-77(61(83)53(40(6)10-3)71-58(82)48-18-13-14-27-76(48)7)49(39(4)5)34-50(86-28-9-2)60-70-47(37-89-60)57(81)69-44-32-43-16-11-12-17-45(43)46(33-44)56(80)74-75-63(84)87-31-30-85-29-25-65-51(78)19-15-20-52(79)66-35-41-21-23-42(24-22-41)36-88-59-54-55(68-38-67-54)72-62(64)73-59/h11-12,16-17,21-24,37-40,44,46,48-50,53H,8-10,13-15,18-20,25-36H2,1-7H3,(H,65,78)(H,66,79)(H,69,81)(H,71,82)(H,74,80)(H,75,84)(H3,64,67,68,72,73)/t40-,44?,46+,48+,49+,50+,53-/m0/s1
• InChIKey: PTUVMUXYRUFRDD-UBWYSJMJSA-N
• XLogP: 6.31
• TPSA: 328.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.57
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The IUPAC name of 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate (CID 155371945) is 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate.

What is the SMILES notation for 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The canonical SMILES for 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NNC(=O)OCCOCCNC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)C2)cs1.

What is the InChIKey of 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The InChIKey is PTUVMUXYRUFRDD-UBWYSJMJSA-N. The full InChI is InChI=1S/C63H90N14O11S/c1-8-26-77(61(83)53(40(6)10-3)71-58(82)48-18-13-14-27-76(48)7)49(39(4)5)34-50(86-28-9-2)60-70-47(37-89-60)57(81)69-44-32-43-16-11-12-17-45(43)46(33-44)56(80)74-75-63(84)87-31-30-85-29-25-65-51(78)19-15-20-52(79)66-35-41-21-23-42(24-22-41)36-88-59-54-55(68-38-67-54)72-62(64)73-59/h11-12,16-17,21-24,37-40,44,46,48-50,53H,8-10,13-15,18-20,25-36H2,1-7H3,(H,65,78)(H,66,79)(H,69,81)(H,71,82)(H,74,80)(H,75,84)(H3,64,67,68,72,73)/t40-,44?,46+,48+,49+,50+,53-/m0/s1.

What are the key properties of 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate has a molecular weight of 1251.57 g/mol, XLogP of 6.31, 33 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethyl N-[[(1R)-3-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate is sourced from PubChem (CID 155371945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).