[4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate

C53H75IN10O11 — CID 176999007

About [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 176999007) has the molecular formula C53H75IN10O11 and a molecular weight of 1155.15 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 176999007
• Molecular Formula: C53H75IN10O11
• Molecular Weight: 1155.15 g/mol
• Exact Mass: 1154.47
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: C=C(CCC=C(C)C)c1cc2c(N[C@H]3O[C@@H](C)[C@H](NC(=O)CN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN5C(=O)CC(C(I)(CCC)CCC)C5=O)C(C)C)cc4)[C@@H](O)[C@H]3O)ncnc2[nH]1
• InChI: InChI=1S/C53H75IN10O11/c1-11-21-53(54,22-12-2)37-25-41(67)64(51(37)72)23-20-39(65)60-42(30(5)6)49(71)57-32(8)48(70)58-35-18-16-34(17-19-35)27-74-52(73)63(10)26-40(66)61-43-33(9)75-50(45(69)44(43)68)62-47-36-24-38(59-46(36)55-28-56-47)31(7)15-13-14-29(3)4/h14,16-19,24,28,30,32-33,37,42-45,50,68-69H,7,11-13,15,20-23,25-27H2,1-6,8-10H3,(H,57,71)(H,58,70)(H,60,65)(H,61,66)(H2,55,56,59,62)/t32-,33-,37?,42-,43-,44+,45+,50-/m0/s1
• InChIKey: ABCLXPQBBGKVDZ-DEHKLQBDSA-N
• XLogP: 5.47
• TPSA: 286.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 176999007) is [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate is C=C(CCC=C(C)C)c1cc2c(N[C@H]3O[C@@H](C)[C@H](NC(=O)CN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN5C(=O)CC(C(I)(CCC)CCC)C5=O)C(C)C)cc4)[C@@H](O)[C@H]3O)ncnc2[nH]1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is ABCLXPQBBGKVDZ-DEHKLQBDSA-N. The full InChI is InChI=1S/C53H75IN10O11/c1-11-21-53(54,22-12-2)37-25-41(67)64(51(37)72)23-20-39(65)60-42(30(5)6)49(71)57-32(8)48(70)58-35-18-16-34(17-19-35)27-74-52(73)63(10)26-40(66)61-43-33(9)75-50(45(69)44(43)68)62-47-36-24-38(59-46(36)55-28-56-47)31(7)15-13-14-29(3)4/h14,16-19,24,28,30,32-33,37,42-45,50,68-69H,7,11-13,15,20-23,25-27H2,1-6,8-10H3,(H,57,71)(H,58,70)(H,60,65)(H,61,66)(H2,55,56,59,62)/t32-,33-,37?,42-,43-,44+,45+,50-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 1155.15 g/mol, XLogP of 5.47, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 176999007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).