[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate

C103H175N15O41P- — CID 140965771

About [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate

[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate (PubChem CID 140965771) has the molecular formula C103H175N15O41P- and a molecular weight of 2310.57 g/mol. Its IUPAC name is [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
• PubChem CID: 140965771
• Molecular Formula: C103H175N15O41P-
• Molecular Weight: 2310.57 g/mol
• Exact Mass: 2309.18
• IUPAC Name: [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
• SMILES: COP(=O)([O-])OC1CCC(NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC(=O)NCCCCCOc2cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)NC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)NC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)c2)CC1
• InChI: InChI=1S/C103H176N15O41P/c1-61(124)111-83-91(138)87(134)73(57-120)155-100(83)151-49-25-17-32-78(129)105-42-22-15-29-70(116-80(131)35-19-27-51-153-102-85(113-63(3)126)93(140)89(136)75(59-122)157-102)97(144)109-46-44-107-95(142)65-53-66(55-69(54-65)150-48-24-12-21-41-104-77(128)31-13-10-8-6-7-9-11-14-34-82(133)118-72(56-119)99(146)115-67-37-39-68(40-38-67)159-160(147,148)149-5)96(143)108-45-47-110-98(145)71(117-81(132)36-20-28-52-154-103-86(114-64(4)127)94(141)90(137)76(60-123)158-103)30-16-23-43-106-79(130)33-18-26-50-152-101-84(112-62(2)125)92(139)88(135)74(58-121)156-101/h53-55,67-68,70-76,83-94,100-103,119-123,134-141H,6-52,56-60H2,1-5H3,(H,104,128)(H,105,129)(H,106,130)(H,107,142)(H,108,143)(H,109,144)(H,110,145)(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,146)(H,116,131)(H,117,132)(H,118,133)(H,147,148)/p-1/t67?,68?,70-,71-,72-,73?,74?,75?,76?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,100?,101?,102?,103?/m0/s1
• InChIKey: KGWUYJPYWJKTSN-KGAHOQHWSA-M
• XLogP: -5.95
• TPSA: 841.15 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 41
• Rotatable Bonds: 79
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.57
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate?

The IUPAC name of [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate (CID 140965771) is [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate.

What is the SMILES notation for [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate?

The canonical SMILES for [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate is COP(=O)([O-])OC1CCC(NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC(=O)NCCCCCOc2cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)NC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)NC(=O)CCCCOC3OC(CO)C(O)C(O)C3NC(C)=O)c2)CC1.

What is the InChIKey of [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate?

The InChIKey is KGWUYJPYWJKTSN-KGAHOQHWSA-M. The full InChI is InChI=1S/C103H176N15O41P/c1-61(124)111-83-91(138)87(134)73(57-120)155-100(83)151-49-25-17-32-78(129)105-42-22-15-29-70(116-80(131)35-19-27-51-153-102-85(113-63(3)126)93(140)89(136)75(59-122)157-102)97(144)109-46-44-107-95(142)65-53-66(55-69(54-65)150-48-24-12-21-41-104-77(128)31-13-10-8-6-7-9-11-14-34-82(133)118-72(56-119)99(146)115-67-37-39-68(40-38-67)159-160(147,148)149-5)96(143)108-45-47-110-98(145)71(117-81(132)36-20-28-52-154-103-86(114-64(4)127)94(141)90(137)76(60-123)158-103)30-16-23-43-106-79(130)33-18-26-50-152-101-84(112-62(2)125)92(139)88(135)74(58-121)156-101/h53-55,67-68,70-76,83-94,100-103,119-123,134-141H,6-52,56-60H2,1-5H3,(H,104,128)(H,105,129)(H,106,130)(H,107,142)(H,108,143)(H,109,144)(H,110,145)(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,146)(H,116,131)(H,117,132)(H,118,133)(H,147,148)/p-1/t67?,68?,70-,71-,72-,73?,74?,75?,76?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,100?,101?,102?,103?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate?

[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate has a molecular weight of 2310.57 g/mol, XLogP of -5.95, 79 rotatable bonds, 28 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate is sourced from PubChem (CID 140965771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).