4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid

C120H199N15O34 — CID 161349995

About 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid

4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid (PubChem CID 161349995) has the molecular formula C120H199N15O34 and a molecular weight of 2395.98 g/mol. Its IUPAC name is 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid
• PubChem CID: 161349995
• Molecular Formula: C120H199N15O34
• Molecular Weight: 2395.98 g/mol
• Exact Mass: 2394.43
• IUPAC Name: 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid
• SMILES: CCC1CN(C(=O)[C@H](COC(=O)CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)NCCCCCOc2cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)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)C1
• InChI: InChI=1S/C120H199N15O34/c1-18-86-71-135(72-86)116(156)92(73-162-104(151)55-54-103(149)150)134-102(148)51-31-28-26-24-23-25-27-30-48-97(143)121-56-38-29-41-63-157-89-69-87(112(152)124-59-61-126-114(154)90(132-100(146)52-36-44-66-158-117-105(128-79(11)136)75(7)74(6)93(19-2)166-117)46-32-39-57-122-98(144)49-34-42-64-159-118-106(129-80(12)137)76(8)109(163-83(15)140)94(20-3)167-118)68-88(70-89)113(153)125-60-62-127-115(155)91(133-101(147)53-37-45-67-161-120-108(131-82(14)139)78(10)111(165-85(17)142)96(22-5)169-120)47-33-40-58-123-99(145)50-35-43-65-160-119-107(130-81(13)138)77(9)110(164-84(16)141)95(21-4)168-119/h68-70,74-78,86,90-96,105-111,117-120H,18-67,71-73H2,1-17H3,(H,121,143)(H,122,144)(H,123,145)(H,124,152)(H,125,153)(H,126,154)(H,127,155)(H,128,136)(H,129,137)(H,130,138)(H,131,139)(H,132,146)(H,133,147)(H,134,148)(H,149,150)/t74?,75?,76?,77?,78?,90-,91-,92-,93?,94?,95?,96?,105?,106?,107?,108?,109?,110?,111?,117?,118?,119?,120?/m0/s1
• InChIKey: VNUNNKNBJDAJMP-RTQIUVRASA-N
• XLogP: 8.53
• TPSA: 653.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 83
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2395.98
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	15
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 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid (CID 161349995) is 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid is CCC1CN(C(=O)[C@H](COC(=O)CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)NCCCCCOc2cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(C)C(C)C3NC(C)=O)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)C1.

What is the InChIKey of 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid?

The InChIKey is VNUNNKNBJDAJMP-RTQIUVRASA-N. The full InChI is InChI=1S/C120H199N15O34/c1-18-86-71-135(72-86)116(156)92(73-162-104(151)55-54-103(149)150)134-102(148)51-31-28-26-24-23-25-27-30-48-97(143)121-56-38-29-41-63-157-89-69-87(112(152)124-59-61-126-114(154)90(132-100(146)52-36-44-66-158-117-105(128-79(11)136)75(7)74(6)93(19-2)166-117)46-32-39-57-122-98(144)49-34-42-64-159-118-106(129-80(12)137)76(8)109(163-83(15)140)94(20-3)167-118)68-88(70-89)113(153)125-60-62-127-115(155)91(133-101(147)53-37-45-67-161-120-108(131-82(14)139)78(10)111(165-85(17)142)96(22-5)169-120)47-33-40-58-123-99(145)50-35-43-65-160-119-107(130-81(13)138)77(9)110(164-84(16)141)95(21-4)168-119/h68-70,74-78,86,90-96,105-111,117-120H,18-67,71-73H2,1-17H3,(H,121,143)(H,122,144)(H,123,145)(H,124,152)(H,125,153)(H,126,154)(H,127,155)(H,128,136)(H,129,137)(H,130,138)(H,131,139)(H,132,146)(H,133,147)(H,134,148)(H,149,150)/t74?,75?,76?,77?,78?,90-,91-,92-,93?,94?,95?,96?,105?,106?,107?,108?,109?,110?,111?,117?,118?,119?,120?/m0/s1.

What are the key properties of 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid?

4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid has a molecular weight of 2395.98 g/mol, XLogP of 8.53, 83 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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-(3-ethylazetidin-1-yl)-3-oxopropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 161349995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).