(2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid

C50H83N7O14 — CID 161173274

IUPAC(2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid
SMILESCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)N[C@H](C(=O)CN[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C50H83N7O14/c1-4-6-7-8-12-40(59)30-37(49(66)67)17-20-45(63)54-22-24-69-26-27-70-33-41(60)13-11-23-68-25-28-71-34-46(64)57-47(35(3)5-2)44(62)32-56-42(14-9-10-21-55-50(52)53)43(61)31-38(48(51)65)29-36-15-18-39(58)19-16-36/h15-16,18-19,35,37-38,42,47,56,58H,4-14,17,20-34H2,1-3H3,(H2,51,65)(H,54,63)(H,57,64)(H,66,67)(H4,52,53,55)/t35-,37+,38+,42-,47-/m0/s1
InChIKeyZLVGROVYTBEFBS-WGODNIQESA-N
MW1006.25 g/mol
LogP2.44
Rot. Bonds46

About (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid

(2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid (PubChem CID 161173274) has the molecular formula C50H83N7O14 and a molecular weight of 1006.25 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid
PubChem CID161173274
Molecular FormulaC50H83N7O14
Molecular Weight1006.25 g/mol
Exact Mass1005.60
IUPAC Name(2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid
SMILESCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)N[C@H](C(=O)CN[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C50H83N7O14/c1-4-6-7-8-12-40(59)30-37(49(66)67)17-20-45(63)54-22-24-69-26-27-70-33-41(60)13-11-23-68-25-28-71-34-46(64)57-47(35(3)5-2)44(62)32-56-42(14-9-10-21-55-50(52)53)43(61)31-38(48(51)65)29-36-15-18-39(58)19-16-36/h15-16,18-19,35,37-38,42,47,56,58H,4-14,17,20-34H2,1-3H3,(H2,51,65)(H,54,63)(H,57,64)(H,66,67)(H4,52,53,55)/t35-,37+,38+,42-,47-/m0/s1
InChIKeyZLVGROVYTBEFBS-WGODNIQESA-N
XLogP2.44
TPSA340.45 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.25
LogP ≤ 52.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid with MolForge

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Related Compounds

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 58502938
CID 160997132
CID 160997132
(2R)-7-(4-iodophenyl)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]heptanoic acid
CID 58338993
(2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 157457677
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,9S,10R)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-9-carbamoyl-10-hydroxy-6-oxoundecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 159098876
(2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 159684176
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 158144499
18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid
CID 147696541
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 149362909
14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
CID 159699402
N-[2-[[(4R)-5-[[(2S,5R)-5-acetyl-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]hexadecanamide
CID 58528646

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid?
The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid (CID 161173274) is (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid.
What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid?
The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid is CCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)N[C@H](C(=O)CN[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid?
The InChIKey is ZLVGROVYTBEFBS-WGODNIQESA-N. The full InChI is InChI=1S/C50H83N7O14/c1-4-6-7-8-12-40(59)30-37(49(66)67)17-20-45(63)54-22-24-69-26-27-70-33-41(60)13-11-23-68-25-28-71-34-46(64)57-47(35(3)5-2)44(62)32-56-42(14-9-10-21-55-50(52)53)43(61)31-38(48(51)65)29-36-15-18-39(58)19-16-36/h15-16,18-19,35,37-38,42,47,56,58H,4-14,17,20-34H2,1-3H3,(H2,51,65)(H,54,63)(H,57,64)(H,66,67)(H4,52,53,55)/t35-,37+,38+,42-,47-/m0/s1.
What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid?
(2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid has a molecular weight of 1006.25 g/mol, XLogP of 2.44, 46 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[2-[5-[2-[2-[[(3S,4S)-1-[[(2R,5S)-1-amino-9-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]amino]-4-methyl-2-oxohexan-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxodecanoic acid is sourced from PubChem (CID 161173274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).