tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate

C37H56N6O11 — CID 70990933

About tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate

tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate (PubChem CID 70990933) has the molecular formula C37H56N6O11 and a molecular weight of 760.89 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate
• PubChem CID: 70990933
• Molecular Formula: C37H56N6O11
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.40
• IUPAC Name: tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate
• SMILES: Cc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N(CCN)CCO)c2)ccc1O
• InChI: InChI=1S/C37H56N6O11/c1-22-16-23(8-10-29(22)46)24-9-11-30(47)25(17-24)18-27(42-35(52)54-37(5,6)7)33(50)41-28(19-26(45)20-40-34(51)53-36(2,3)4)32(49)39-21-31(48)43(13-12-38)14-15-44/h8-11,16-17,26-28,44-47H,12-15,18-21,38H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,52)/t26-,27+,28+/m1/s1
• InChIKey: WTEQSMMZJFXLAQ-PKTNWEFCSA-N
• XLogP: 1.17
• TPSA: 262.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate?

The IUPAC name of tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate (CID 70990933) is tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate is Cc1cc(-c2ccc(O)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H](O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N(CCN)CCO)c2)ccc1O.

What is the InChIKey of tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate?

The InChIKey is WTEQSMMZJFXLAQ-PKTNWEFCSA-N. The full InChI is InChI=1S/C37H56N6O11/c1-22-16-23(8-10-29(22)46)24-9-11-30(47)25(17-24)18-27(42-35(52)54-37(5,6)7)33(50)41-28(19-26(45)20-40-34(51)53-36(2,3)4)32(49)39-21-31(48)43(13-12-38)14-15-44/h8-11,16-17,26-28,44-47H,12-15,18-21,38H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,52)/t26-,27+,28+/m1/s1.

What are the key properties of tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate?

tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate has a molecular weight of 760.89 g/mol, XLogP of 1.17, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,4S)-5-[[2-[2-aminoethyl(2-hydroxyethyl)amino]-2-oxoethyl]amino]-2-hydroxy-4-[[(2S)-3-[2-hydroxy-5-(4-hydroxy-3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 70990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).