N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide

C35H55BN6O7 — CID 71664550

About N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide

N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide (PubChem CID 71664550) has the molecular formula C35H55BN6O7 and a molecular weight of 682.67 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide
• PubChem CID: 71664550
• Molecular Formula: C35H55BN6O7
• Molecular Weight: 682.67 g/mol
• Exact Mass: 682.42
• IUPAC Name: N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide
• SMILES: CC(C)(NCc1ccccc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(N)=O
• InChI: InChI=1S/C35H55BN6O7/c1-30(2)21-16-23(30)35(11)24(17-21)48-36(49-35)22-15-13-12-14-20(22)18-39-31(3,4)27(45)40-33(7,8)29(47)42-34(9,10)28(46)41-32(5,6)26(44)38-19-25(37)43/h12-15,21,23-24,39H,16-19H2,1-11H3,(H2,37,43)(H,38,44)(H,40,45)(H,41,46)(H,42,47)/t21-,23-,24+,35-/m1/s1
• InChIKey: XHTAEQIPAWXWKB-USFBLKSLSA-N
• XLogP: 0.78
• TPSA: 189.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.67
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide (CID 71664550) is N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide is CC(C)(NCc1ccccc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(N)=O.

What is the InChIKey of N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide?

The InChIKey is XHTAEQIPAWXWKB-USFBLKSLSA-N. The full InChI is InChI=1S/C35H55BN6O7/c1-30(2)21-16-23(30)35(11)24(17-21)48-36(49-35)22-15-13-12-14-20(22)18-39-31(3,4)27(45)40-33(7,8)29(47)42-34(9,10)28(46)41-32(5,6)26(44)38-19-25(37)43/h12-15,21,23-24,39H,16-19H2,1-11H3,(H2,37,43)(H,38,44)(H,40,45)(H,41,46)(H,42,47)/t21-,23-,24+,35-/m1/s1.

What are the key properties of N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide?

N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide has a molecular weight of 682.67 g/mol, XLogP of 0.78, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanamide is sourced from PubChem (CID 71664550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).