N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

About N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 174145985) has the molecular formula C25H29B2N3O7 and a molecular weight of 505.15 g/mol. Its IUPAC name is N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name	N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID	174145985
Molecular Formula	C25H29B2N3O7
Molecular Weight	505.15 g/mol
Exact Mass	505.22
IUPAC Name	N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILES	C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC1CCCC1
InChI	InChI=1S/C25H29B2N3O7/c1-14(28-23(31)15-6-8-17-12-36-26(34)20(17)10-15)22(25(33)29-19-4-2-3-5-19)30-24(32)16-7-9-18-13-37-27(35)21(18)11-16/h6-11,14,19,22,34-35H,2-5,12-13H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t14-,22-/m0/s1
InChIKey	PWMJTKYOYSYDAI-FPTDNZKUSA-N
XLogP	-0.90
TPSA	146.22 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.15
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The IUPAC name of N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (CID 174145985) is N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

What is the SMILES notation for N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The canonical SMILES for N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)NC1CCCC1.

What is the InChIKey of N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The InChIKey is PWMJTKYOYSYDAI-FPTDNZKUSA-N. The full InChI is InChI=1S/C25H29B2N3O7/c1-14(28-23(31)15-6-8-17-12-36-26(34)20(17)10-15)22(25(33)29-19-4-2-3-5-19)30-24(32)16-7-9-18-13-37-27(35)21(18)11-16/h6-11,14,19,22,34-35H,2-5,12-13H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t14-,22-/m0/s1.

What are the key properties of N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 505.15 g/mol, XLogP of -0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 174145985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).