4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid

C115H191N15O34 — CID 160775458

About 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid

4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid (PubChem CID 160775458) has the molecular formula C115H191N15O34 and a molecular weight of 2327.86 g/mol. Its IUPAC name is 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid
• PubChem CID: 160775458
• Molecular Formula: C115H191N15O34
• Molecular Weight: 2327.86 g/mol
• Exact Mass: 2326.37
• IUPAC Name: 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid
• SMILES: CCCNC(=O)[C@H](COC(=O)CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)c1
• InChI: InChI=1S/C115H191N15O34/c1-18-53-119-111(151)87(69-157-99(146)52-51-98(144)145)130-97(143)48-30-28-26-24-23-25-27-29-45-94(140)118-60-65-152-84-67-82(107(147)120-56-58-122-109(149)85(128-95(141)49-35-41-63-153-112-100(124-75(11)131)71(7)70(6)88(19-2)161-112)43-31-37-54-116-92(138)46-33-39-61-154-113-101(125-76(12)132)72(8)104(158-79(15)135)89(20-3)162-113)66-83(68-84)108(148)121-57-59-123-110(150)86(129-96(142)50-36-42-64-156-115-103(127-78(14)134)74(10)106(160-81(17)137)91(22-5)164-115)44-32-38-55-117-93(139)47-34-40-62-155-114-102(126-77(13)133)73(9)105(159-80(16)136)90(21-4)163-114/h66-68,70-74,85-91,100-106,112-115H,18-65,69H2,1-17H3,(H,116,138)(H,117,139)(H,118,140)(H,119,151)(H,120,147)(H,121,148)(H,122,149)(H,123,150)(H,124,131)(H,125,132)(H,126,133)(H,127,134)(H,128,141)(H,129,142)(H,130,143)(H,144,145)/t70?,71?,72?,73?,74?,85-,86-,87-,88?,89?,90?,91?,100?,101?,102?,103?,104?,105?,106?,112?,113?,114?,115?/m0/s1
• InChIKey: RZWPZHZEWZDUEN-TZSOSMCOSA-N
• XLogP: 7.02
• TPSA: 662.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 81
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2327.86
LogP ≤ 5	7.02
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 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid (CID 160775458) is 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid is CCCNC(=O)[C@H](COC(=O)CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(C)C(C)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)c1.

What is the InChIKey of 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid?

The InChIKey is RZWPZHZEWZDUEN-TZSOSMCOSA-N. The full InChI is InChI=1S/C115H191N15O34/c1-18-53-119-111(151)87(69-157-99(146)52-51-98(144)145)130-97(143)48-30-28-26-24-23-25-27-29-45-94(140)118-60-65-152-84-67-82(107(147)120-56-58-122-109(149)85(128-95(141)49-35-41-63-153-112-100(124-75(11)131)71(7)70(6)88(19-2)161-112)43-31-37-54-116-92(138)46-33-39-61-154-113-101(125-76(12)132)72(8)104(158-79(15)135)89(20-3)162-113)66-83(68-84)108(148)121-57-59-123-110(150)86(129-96(142)50-36-42-64-156-115-103(127-78(14)134)74(10)106(160-81(17)137)91(22-5)164-115)44-32-38-55-117-93(139)47-34-40-62-155-114-102(126-77(13)133)73(9)105(159-80(16)136)90(21-4)163-114/h66-68,70-74,85-91,100-106,112-115H,18-65,69H2,1-17H3,(H,116,138)(H,117,139)(H,118,140)(H,119,151)(H,120,147)(H,121,148)(H,122,149)(H,123,150)(H,124,131)(H,125,132)(H,126,133)(H,127,134)(H,128,141)(H,129,142)(H,130,143)(H,144,145)/t70?,71?,72?,73?,74?,85-,86-,87-,88?,89?,90?,91?,100?,101?,102?,103?,104?,105?,106?,112?,113?,114?,115?/m0/s1.

What are the key properties of 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid?

4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid has a molecular weight of 2327.86 g/mol, XLogP of 7.02, 81 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[12-[2-[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]ethylamino]-12-oxododecanoyl]amino]-3-oxo-3-(propylamino)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 160775458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).