6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid

C43H55N5O11 — CID 10557383

IUPAC6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)NCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H55N5O11/c1-43(2,3)59-42(57)47-34(26-29-21-23-32(49)24-22-29)41(56)46-33(18-12-13-25-44-35(50)19-10-11-20-37(52)53)40(55)45-27-38(54)58-28-36(51)48-39(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-9,14-17,21-24,33-34,39,49H,10-13,18-20,25-28H2,1-3H3,(H,44,50)(H,45,55)(H,46,56)(H,47,57)(H,48,51)(H,52,53)/t33-,34-/m0/s1
InChIKeyDTSGPIOBRPXAJN-HEVIKAOCSA-N
MW817.94 g/mol
LogP3.81
Rot. Bonds23

About 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid

6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid (PubChem CID 10557383) has the molecular formula C43H55N5O11 and a molecular weight of 817.94 g/mol. Its IUPAC name is 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid
PubChem CID10557383
Molecular FormulaC43H55N5O11
Molecular Weight817.94 g/mol
Exact Mass817.39
IUPAC Name6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)NCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H55N5O11/c1-43(2,3)59-42(57)47-34(26-29-21-23-32(49)24-22-29)41(56)46-33(18-12-13-25-44-35(50)19-10-11-20-37(52)53)40(55)45-27-38(54)58-28-36(51)48-39(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-9,14-17,21-24,33-34,39,49H,10-13,18-20,25-28H2,1-3H3,(H,44,50)(H,45,55)(H,46,56)(H,47,57)(H,48,51)(H,52,53)/t33-,34-/m0/s1
InChIKeyDTSGPIOBRPXAJN-HEVIKAOCSA-N
XLogP3.81
TPSA238.56 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.94
LogP ≤ 53.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid
CID 10507762
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 10676715
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid
CID 22807104

Frequently Asked Questions

What is the IUPAC name of 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid (CID 10557383) is 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)NCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid?
The InChIKey is DTSGPIOBRPXAJN-HEVIKAOCSA-N. The full InChI is InChI=1S/C43H55N5O11/c1-43(2,3)59-42(57)47-34(26-29-21-23-32(49)24-22-29)41(56)46-33(18-12-13-25-44-35(50)19-10-11-20-37(52)53)40(55)45-27-38(54)58-28-36(51)48-39(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-9,14-17,21-24,33-34,39,49H,10-13,18-20,25-28H2,1-3H3,(H,44,50)(H,45,55)(H,46,56)(H,47,57)(H,48,51)(H,52,53)/t33-,34-/m0/s1.
What are the key properties of 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid?
6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid has a molecular weight of 817.94 g/mol, XLogP of 3.81, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 10557383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).