methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H45BN4O7 — CID 90429864

About methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90429864) has the molecular formula C30H45BN4O7 and a molecular weight of 584.52 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90429864
• Molecular Formula: C30H45BN4O7
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.34
• IUPAC Name: methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)NCB1O[C@H]2[C@H]3CC(C[C@H]2O1)C3(C)C
• InChI: InChI=1S/C30H45BN4O7/c1-7-21(26(36)32-16-31-41-23-15-19-14-20(25(23)42-31)30(19,4)5)33-27(37)22(13-18-11-9-8-10-12-18)34-28(38)24(17(2)3)35-29(39)40-6/h8-12,17,19-25H,7,13-16H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/t19?,20-,21+,22+,23-,24+,25+/m1/s1
• InChIKey: SEXXBDAWGNFSEL-HNBBORQYSA-N
• XLogP: 1.98
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90429864) is methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)NCB1O[C@H]2[C@H]3CC(C[C@H]2O1)C3(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SEXXBDAWGNFSEL-HNBBORQYSA-N. The full InChI is InChI=1S/C30H45BN4O7/c1-7-21(26(36)32-16-31-41-23-15-19-14-20(25(23)42-31)30(19,4)5)33-27(37)22(13-18-11-9-8-10-12-18)34-28(38)24(17(2)3)35-29(39)40-6/h8-12,17,19-25H,7,13-16H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/t19?,20-,21+,22+,23-,24+,25+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 584.52 g/mol, XLogP of 1.98, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90429864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).