tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C33H49N3O11 — CID 67612068

IUPACtert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H49N3O11/c1-20(2)28(30(42)34-24(25(38)19-44-21(3)37)17-27(40)47-33(7,8)9)36-29(41)23(15-16-26(39)46-32(4,5)6)35-31(43)45-18-22-13-11-10-12-14-22/h10-14,20,23-24,28H,15-19H2,1-9H3,(H,34,42)(H,35,43)(H,36,41)
InChIKeyZCGMHUXQYZQYEZ-UHFFFAOYSA-N
MW663.77 g/mol
LogP2.89
Rot. Bonds16

About tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 67612068) has the molecular formula C33H49N3O11 and a molecular weight of 663.77 g/mol. Its IUPAC name is tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID67612068
Molecular FormulaC33H49N3O11
Molecular Weight663.77 g/mol
Exact Mass663.34
IUPAC Nametert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H49N3O11/c1-20(2)28(30(42)34-24(25(38)19-44-21(3)37)17-27(40)47-33(7,8)9)36-29(41)23(15-16-26(39)46-32(4,5)6)35-31(43)45-18-22-13-11-10-12-14-22/h10-14,20,23-24,28H,15-19H2,1-9H3,(H,34,42)(H,35,43)(H,36,41)
InChIKeyZCGMHUXQYZQYEZ-UHFFFAOYSA-N
XLogP2.89
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 67612068) is tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CC(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZCGMHUXQYZQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O11/c1-20(2)28(30(42)34-24(25(38)19-44-21(3)37)17-27(40)47-33(7,8)9)36-29(41)23(15-16-26(39)46-32(4,5)6)35-31(43)45-18-22-13-11-10-12-14-22/h10-14,20,23-24,28H,15-19H2,1-9H3,(H,34,42)(H,35,43)(H,36,41).
What are the key properties of tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 663.77 g/mol, XLogP of 2.89, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 67612068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).