[(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

C123H185N9O17S — CID 162774461

About [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

[(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate (PubChem CID 162774461) has the molecular formula C123H185N9O17S and a molecular weight of 2093.95 g/mol. Its IUPAC name is [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
• PubChem CID: 162774461
• Molecular Formula: C123H185N9O17S
• Molecular Weight: 2093.95 g/mol
• Exact Mass: 2092.36
• IUPAC Name: [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
• SMILES: CC(C)CCCCCCCCCCCC(=O)NC(CSC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C123H185N9O17S/c1-91(2)64-44-32-26-20-17-23-29-35-59-80-107(133)126-106(90-150-89-101(147-111(137)82-61-37-31-25-19-22-28-34-46-66-93(5)6)87-145-110(136)81-60-36-30-24-18-21-27-33-45-65-92(3)4)116(142)129-104(86-109(135)132-123(98-73-53-41-54-74-98,99-75-55-42-56-76-99)100-77-57-43-58-78-100)114(140)130-105(88-146-119(8,9)10)115(141)127-102(83-84-108(134)131-122(95-67-47-38-48-68-95,96-69-49-39-50-70-96)97-71-51-40-52-72-97)113(139)125-94(7)112(138)128-103(117(143)148-120(11,12)13)79-62-63-85-124-118(144)149-121(14,15)16/h38-43,47-58,67-78,91-94,101-106H,17-37,44-46,59-66,79-90H2,1-16H3,(H,124,144)(H,125,139)(H,126,133)(H,127,141)(H,128,138)(H,129,142)(H,130,140)(H,131,134)(H,132,135)/t94-,101-,102-,103-,104?,105-,106?/m0/s1
• InChIKey: QZWCRSNQDOISHG-JCIHMWEJSA-N
• XLogP: 23.18
• TPSA: 359.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 75
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.95
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The IUPAC name of [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate (CID 162774461) is [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate.

What is the SMILES notation for [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The canonical SMILES for [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)NC(CSC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

The InChIKey is QZWCRSNQDOISHG-JCIHMWEJSA-N. The full InChI is InChI=1S/C123H185N9O17S/c1-91(2)64-44-32-26-20-17-23-29-35-59-80-107(133)126-106(90-150-89-101(147-111(137)82-61-37-31-25-19-22-28-34-46-66-93(5)6)87-145-110(136)81-60-36-30-24-18-21-27-33-45-65-92(3)4)116(142)129-104(86-109(135)132-123(98-73-53-41-54-74-98,99-75-55-42-56-76-99)100-77-57-43-58-78-100)114(140)130-105(88-146-119(8,9)10)115(141)127-102(83-84-108(134)131-122(95-67-47-38-48-68-95,96-69-49-39-50-70-96)97-71-51-40-52-72-97)113(139)125-94(7)112(138)128-103(117(143)148-120(11,12)13)79-62-63-85-124-118(144)149-121(14,15)16/h38-43,47-58,67-78,91-94,101-106H,17-37,44-46,59-66,79-90H2,1-16H3,(H,124,144)(H,125,139)(H,126,133)(H,127,141)(H,128,138)(H,129,142)(H,130,140)(H,131,134)(H,132,135)/t94-,101-,102-,103-,104?,105-,106?/m0/s1.

What are the key properties of [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate?

[(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate has a molecular weight of 2093.95 g/mol, XLogP of 23.18, 75 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[3-[[1-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-2-(13-methyltetradecanoylamino)-3-oxopropyl]sulfanyl-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate is sourced from PubChem (CID 162774461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).