4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide

About 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide

4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide (PubChem CID 87830998) has the molecular formula C33H47N5O7 and a molecular weight of 625.77 g/mol. Its IUPAC name is 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name	4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
PubChem CID	87830998
Molecular Formula	C33H47N5O7
Molecular Weight	625.77 g/mol
Exact Mass	625.35
IUPAC Name	4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
SMILES	COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)noc2c1
InChI	InChI=1S/C33H47N5O7/c1-19(2)29(34)32(40)35-22(7)31(39)36-30-25-13-12-24(18-27(25)45-37-30)43-15-9-10-16-44-26-14-11-23(17-28(26)42-8)33(41)38(20(3)4)21(5)6/h11-14,17-22,29H,9-10,15-16,34H2,1-8H3,(H,35,40)(H,36,37,39)/t22-,29-/m0/s1
InChIKey	JDVXPLLNJPYQII-ZTOMLWHTSA-N
XLogP	4.76
TPSA	158.25 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide (CID 87830998) is 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide is COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)noc2c1.

What is the InChIKey of 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

The InChIKey is JDVXPLLNJPYQII-ZTOMLWHTSA-N. The full InChI is InChI=1S/C33H47N5O7/c1-19(2)29(34)32(40)35-22(7)31(39)36-30-25-13-12-24(18-27(25)45-37-30)43-15-9-10-16-44-26-14-11-23(17-28(26)42-8)33(41)38(20(3)4)21(5)6/h11-14,17-22,29H,9-10,15-16,34H2,1-8H3,(H,35,40)(H,36,37,39)/t22-,29-/m0/s1.

What are the key properties of 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 625.77 g/mol, XLogP of 4.76, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 87830998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).