dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C76H129N13O32 — CID 122542025

About dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 122542025) has the molecular formula C76H129N13O32 and a molecular weight of 1736.93 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 122542025
• Molecular Formula: C76H129N13O32
• Molecular Weight: 1736.93 g/mol
• Exact Mass: 1735.89
• IUPAC Name: dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: COC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)CCOCCOCCOCCOCCNC(=O)c1ccc(NN=C(C)C)nc1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C76H129N13O32/c1-56(2)87-88-62-18-15-57(53-82-62)70(97)81-28-34-115-40-46-121-52-49-118-43-37-112-31-23-67(94)89(54-65(92)79-26-32-113-38-44-119-50-47-116-41-35-110-29-21-63(90)77-24-11-9-13-58(71(98)106-5)83-75(102)85-60(73(100)108-7)16-19-68(95)104-3)55-66(93)80-27-33-114-39-45-120-51-48-117-42-36-111-30-22-64(91)78-25-12-10-14-59(72(99)107-6)84-76(103)86-61(74(101)109-8)17-20-69(96)105-4/h15,18,53,58-61H,9-14,16-17,19-52,54-55H2,1-8H3,(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H,81,97)(H,82,88)(H2,83,85,102)(H2,84,86,103)/t58-,59-,60-,61-/m0/s1
• InChIKey: JLDIFHDYUVSWRR-QHIQJLGDSA-N
• XLogP: -1.71
• TPSA: 553.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 76
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.93
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 122542025) is dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is COC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)CCOCCOCCOCCOCCNC(=O)c1ccc(NN=C(C)C)nc1)C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is JLDIFHDYUVSWRR-QHIQJLGDSA-N. The full InChI is InChI=1S/C76H129N13O32/c1-56(2)87-88-62-18-15-57(53-82-62)70(97)81-28-34-115-40-46-121-52-49-118-43-37-112-31-23-67(94)89(54-65(92)79-26-32-113-38-44-119-50-47-116-41-35-110-29-21-63(90)77-24-11-9-13-58(71(98)106-5)83-75(102)85-60(73(100)108-7)16-19-68(95)104-3)55-66(93)80-27-33-114-39-45-120-51-48-117-42-36-111-30-22-64(91)78-25-12-10-14-59(72(99)107-6)84-76(103)86-61(74(101)109-8)17-20-69(96)105-4/h15,18,53,58-61H,9-14,16-17,19-52,54-55H2,1-8H3,(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H,81,97)(H,82,88)(H2,83,85,102)(H2,84,86,103)/t58-,59-,60-,61-/m0/s1.

What are the key properties of dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1736.93 g/mol, XLogP of -1.71, 76 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[3-[[(5S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoylamino]-6-methoxy-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[2-[2-[2-[[6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 122542025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).