ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate

C57H78N4O13 — CID 139380951

About ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate

ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate (PubChem CID 139380951) has the molecular formula C57H78N4O13 and a molecular weight of 1027.27 g/mol. Its IUPAC name is ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate
• PubChem CID: 139380951
• Molecular Formula: C57H78N4O13
• Molecular Weight: 1027.27 g/mol
• Exact Mass: 1026.56
• IUPAC Name: ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)NC(CCCCNC(=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/C57H78N4O13/c1-53(2,3)72-48(63)31-46(51(66)74-55(7,8)9)61-52(67)60-44(50(65)73-54(4,5)6)22-16-17-27-58-49(64)45(30-38-23-25-40-18-12-14-20-42(40)28-38)59-47(62)33-69-35-57(36-70-56(10,11)71-37-57)34-68-32-39-24-26-41-19-13-15-21-43(41)29-39/h12-15,18-21,23-26,28-29,44-46H,16-17,22,27,30-37H2,1-11H3,(H,58,64)(H,59,62)(H2,60,61,67)
• InChIKey: ZFWDIGKHJHTQII-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.27
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
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 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate?

The IUPAC name of ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate (CID 139380951) is ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate?

The canonical SMILES for ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)NC(CCCCNC(=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 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate?

The InChIKey is ZFWDIGKHJHTQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N4O13/c1-53(2,3)72-48(63)31-46(51(66)74-55(7,8)9)61-52(67)60-44(50(65)73-54(4,5)6)22-16-17-27-58-49(64)45(30-38-23-25-40-18-12-14-20-42(40)28-38)59-47(62)33-69-35-57(36-70-56(10,11)71-37-57)34-68-32-39-24-26-41-19-13-15-21-43(41)29-39/h12-15,18-21,23-26,28-29,44-46H,16-17,22,27,30-37H2,1-11H3,(H,58,64)(H,59,62)(H2,60,61,67).

What are the key properties of ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate?

ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate has a molecular weight of 1027.27 g/mol, XLogP of 7.76, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[6-[[2-[[2-[[2,2-dimethyl-5-(naphthalen-2-ylmethoxymethyl)-1,3-dioxan-5-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]butanedioate is sourced from PubChem (CID 139380951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).