[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate

C123H206N16O33 — CID 159547430

About [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate

[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate (PubChem CID 159547430) has the molecular formula C123H206N16O33 and a molecular weight of 2437.08 g/mol. Its IUPAC name is [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate
• PubChem CID: 159547430
• Molecular Formula: C123H206N16O33
• Molecular Weight: 2437.08 g/mol
• Exact Mass: 2435.49
• IUPAC Name: [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate
• SMILES: CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCCCCNC(=O)CCCCCCCCCCC(=O)N[C@@H](COC(=O)CCC(=O)NC)C(=O)NC3CCC(C)CC3)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C
• InChI: InChI=1S/C123H206N16O33/c1-19-96-77(6)78(7)108(132-82(11)140)120(169-96)161-70-44-36-52-104(151)137-93(46-32-39-61-126-102(149)49-34-42-68-162-121-109(133-83(12)141)79(8)112(166-86(15)144)97(20-2)170-121)117(157)130-65-63-128-115(155)89-72-90(74-92(73-89)160-67-41-29-38-60-125-101(148)48-30-27-25-23-24-26-28-31-51-106(153)139-95(75-165-107(154)59-58-100(147)124-18)119(159)136-91-56-54-76(5)55-57-91)116(156)129-64-66-131-118(158)94(138-105(152)53-37-45-71-164-123-111(135-85(14)143)81(10)114(168-88(17)146)99(22-4)172-123)47-33-40-62-127-103(150)50-35-43-69-163-122-110(134-84(13)142)80(9)113(167-87(16)145)98(21-3)171-122/h72-74,76-81,91,93-99,108-114,120-123H,19-71,75H2,1-18H3,(H,124,147)(H,125,148)(H,126,149)(H,127,150)(H,128,155)(H,129,156)(H,130,157)(H,131,158)(H,132,140)(H,133,141)(H,134,142)(H,135,143)(H,136,159)(H,137,151)(H,138,152)(H,139,153)/t76?,77?,78?,79?,80?,81?,91?,93-,94-,95-,96?,97?,98?,99?,108?,109?,110?,111?,112?,113?,114?,120?,121?,122?,123?/m0/s1
• InChIKey: MEYXNMXJJUIVMI-AWZZOZJOSA-N
• XLogP: 9.02
• TPSA: 653.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 83
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2437.08
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate?

The IUPAC name of [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate (CID 159547430) is [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate.

What is the SMILES notation for [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate?

The canonical SMILES for [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate is CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCCCCNC(=O)CCCCCCCCCCC(=O)N[C@@H](COC(=O)CCC(=O)NC)C(=O)NC3CCC(C)CC3)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.

What is the InChIKey of [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate?

The InChIKey is MEYXNMXJJUIVMI-AWZZOZJOSA-N. The full InChI is InChI=1S/C123H206N16O33/c1-19-96-77(6)78(7)108(132-82(11)140)120(169-96)161-70-44-36-52-104(151)137-93(46-32-39-61-126-102(149)49-34-42-68-162-121-109(133-83(12)141)79(8)112(166-86(15)144)97(20-2)170-121)117(157)130-65-63-128-115(155)89-72-90(74-92(73-89)160-67-41-29-38-60-125-101(148)48-30-27-25-23-24-26-28-31-51-106(153)139-95(75-165-107(154)59-58-100(147)124-18)119(159)136-91-56-54-76(5)55-57-91)116(156)129-64-66-131-118(158)94(138-105(152)53-37-45-71-164-123-111(135-85(14)143)81(10)114(168-88(17)146)99(22-4)172-123)47-33-40-62-127-103(150)50-35-43-69-163-122-110(134-84(13)142)80(9)113(167-87(16)145)98(21-3)171-122/h72-74,76-81,91,93-99,108-114,120-123H,19-71,75H2,1-18H3,(H,124,147)(H,125,148)(H,126,149)(H,127,150)(H,128,155)(H,129,156)(H,130,157)(H,131,158)(H,132,140)(H,133,141)(H,134,142)(H,135,143)(H,136,159)(H,137,151)(H,138,152)(H,139,153)/t76?,77?,78?,79?,80?,81?,91?,93-,94-,95-,96?,97?,98?,99?,108?,109?,110?,111?,112?,113?,114?,120?,121?,122?,123?/m0/s1.

What are the key properties of [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate?

[(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 2437.08 g/mol, XLogP of 9.02, 83 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[12-[5-[3-[2-[[(2S)-6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-2-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-[(4-methylcyclohexyl)amino]-3-oxopropyl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 159547430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).