ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate

C59H81N3O13 — CID 139381099

About ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate (PubChem CID 139381099) has the molecular formula C59H81N3O13 and a molecular weight of 1040.30 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 139381099
• Molecular Formula: C59H81N3O13
• Molecular Weight: 1040.30 g/mol
• Exact Mass: 1039.58
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCCC(=O)C(Cc1ccc2ccccc2c1)NC(=O)COCC1(COCc2ccc3ccccc3c2)COC(C)(C)OC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C59H81N3O13/c1-55(2,3)73-51(65)30-29-47(53(67)75-57(7,8)9)62-54(68)61-46(52(66)74-56(4,5)6)23-13-12-14-24-49(63)48(33-40-25-27-42-19-15-17-21-44(42)31-40)60-50(64)35-70-37-59(38-71-58(10,11)72-39-59)36-69-34-41-26-28-43-20-16-18-22-45(43)32-41/h15-22,25-28,31-32,46-48H,12-14,23-24,29-30,33-39H2,1-11H3,(H,60,64)(H2,61,62,68)/t46-,47-,48?/m0/s1
• InChIKey: AZIATQOXEPCMIY-NADBCMSXSA-N
• XLogP: 9.38
• TPSA: 203.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.30
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate (CID 139381099) is ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCCC(=O)C(Cc1ccc2ccccc2c1)NC(=O)COCC1(COCc2ccc3ccccc3c2)COC(C)(C)OC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is AZIATQOXEPCMIY-NADBCMSXSA-N. The full InChI is InChI=1S/C59H81N3O13/c1-55(2,3)73-51(65)30-29-47(53(67)75-57(7,8)9)62-54(68)61-46(52(66)74-56(4,5)6)23-13-12-14-24-49(63)48(33-40-25-27-42-19-15-17-21-44(42)31-40)60-50(64)35-70-37-59(38-71-58(10,11)72-39-59)36-69-34-41-26-28-43-20-16-18-22-45(43)32-41/h15-22,25-28,31-32,46-48H,12-14,23-24,29-30,33-39H2,1-11H3,(H,60,64)(H2,61,62,68)/t46-,47-,48?/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1040.30 g/mol, XLogP of 9.38, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-9-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-10-naphthalen-2-yl-1,8-dioxodecan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 139381099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).