2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C37H43N5O7 — CID 126734209

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 126734209) has the molecular formula C37H43N5O7 and a molecular weight of 669.78 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 126734209
• Molecular Formula: C37H43N5O7
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.32
• IUPAC Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)Nc1nc2cc(C(=O)NN(Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OC3CC5C4)ccc2o1
• InChI: InChI=1S/C37H43N5O7/c1-22(2)38-36-39-29-17-25(13-14-31(29)48-36)34(44)41-42(19-24-11-7-4-8-12-24)20-30(43)28(15-23-9-5-3-6-10-23)40-37(45)49-33-27-16-26-18-32(33)47-35(26)46-21-27/h3-14,17,22,26-28,30,32-33,35,43H,15-16,18-21H2,1-2H3,(H,38,39)(H,40,45)(H,41,44)/t26?,27?,28-,30+,32?,33?,35?/m0/s1
• InChIKey: PKHYOOHFKQXUJR-QAPKKJBDSA-N
• XLogP: 4.64
• TPSA: 147.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 126734209) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)Nc1nc2cc(C(=O)NN(Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3C4COC5OC3CC5C4)ccc2o1.

What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is PKHYOOHFKQXUJR-QAPKKJBDSA-N. The full InChI is InChI=1S/C37H43N5O7/c1-22(2)38-36-39-29-17-25(13-14-31(29)48-36)34(44)41-42(19-24-11-7-4-8-12-24)20-30(43)28(15-23-9-5-3-6-10-23)40-37(45)49-33-27-16-26-18-32(33)47-35(26)46-21-27/h3-14,17,22,26-28,30,32-33,35,43H,15-16,18-21H2,1-2H3,(H,38,39)(H,40,45)(H,41,44)/t26?,27?,28-,30+,32?,33?,35?/m0/s1.

What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 669.78 g/mol, XLogP of 4.64, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[(2S,3R)-4-[benzyl-[[2-(propan-2-ylamino)-1,3-benzoxazole-5-carbonyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 126734209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).