N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

C50H83IN10O15 — CID 89335001

IUPACN'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
SMILESCC(=O)CN[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c([125I])c1)C(=O)NCCCC[C@@H](NCC(C)=O)C(N)=O)C(N)=O
InChIInChI=1S/C50H83IN10O15/c1-35(62)31-59-39(48(52)70)10-3-6-20-55-46(68)33-75-28-27-74-25-23-57-47(69)34-76-29-26-73-24-22-56-43(65)13-9-14-45(67)61-41(50(72)58-21-8-4-11-40(49(53)71)60-32-36(2)63)12-5-7-19-54-44(66)18-16-37-15-17-42(64)38(51)30-37/h15,17,30,39-41,59-60,64H,3-14,16,18-29,31-34H2,1-2H3,(H2,52,70)(H2,53,71)(H,54,66)(H,55,68)(H,56,65)(H,57,69)(H,58,72)(H,61,67)/t39-,40-,41+/m1/s1/i51-2
InChIKeyLVWDNASYWTWXBA-IDCJXZKMSA-N
MW1189.17 g/mol
LogP-1.19
Rot. Bonds48

About N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide

N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 89335001) has the molecular formula C50H83IN10O15 and a molecular weight of 1189.17 g/mol. Its IUPAC name is N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound NameN'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
PubChem CID89335001
Molecular FormulaC50H83IN10O15
Molecular Weight1189.17 g/mol
Exact Mass1188.51
IUPAC NameN'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
SMILESCC(=O)CN[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c([125I])c1)C(=O)NCCCC[C@@H](NCC(C)=O)C(N)=O)C(N)=O
InChIInChI=1S/C50H83IN10O15/c1-35(62)31-59-39(48(52)70)10-3-6-20-55-46(68)33-75-28-27-74-25-23-57-47(69)34-76-29-26-73-24-22-56-43(65)13-9-14-45(67)61-41(50(72)58-21-8-4-11-40(49(53)71)60-32-36(2)63)12-5-7-19-54-44(66)18-16-37-15-17-42(64)38(51)30-37/h15,17,30,39-41,59-60,64H,3-14,16,18-29,31-34H2,1-2H3,(H2,52,70)(H2,53,71)(H,54,66)(H,55,68)(H,56,65)(H,57,69)(H,58,72)(H,61,67)/t39-,40-,41+/m1/s1/i51-2
InChIKeyLVWDNASYWTWXBA-IDCJXZKMSA-N
XLogP-1.19
TPSA376.13 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.17
LogP ≤ 5-1.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[(2S)-6-amino-1-[[(5S)-6-amino-5-(aminomethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 58858895
6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 59841678
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88881767
N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 90943673
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]octadecanamide
CID 89122163
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
2-[[2-[acetyl(methyl)amino]acetyl]amino]-6-[[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 176553821
4-[[(2S)-1-amino-6-[3-[2-[2-[3-[2-[2-[2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 177296827
(4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid
CID 175893517
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The IUPAC name of N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide (CID 89335001) is N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide.
What is the SMILES notation for N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The canonical SMILES for N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is CC(=O)CN[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c([125I])c1)C(=O)NCCCC[C@@H](NCC(C)=O)C(N)=O)C(N)=O.
What is the InChIKey of N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
The InChIKey is LVWDNASYWTWXBA-IDCJXZKMSA-N. The full InChI is InChI=1S/C50H83IN10O15/c1-35(62)31-59-39(48(52)70)10-3-6-20-55-46(68)33-75-28-27-74-25-23-57-47(69)34-76-29-26-73-24-22-56-43(65)13-9-14-45(67)61-41(50(72)58-21-8-4-11-40(49(53)71)60-32-36(2)63)12-5-7-19-54-44(66)18-16-37-15-17-42(64)38(51)30-37/h15,17,30,39-41,59-60,64H,3-14,16,18-29,31-34H2,1-2H3,(H2,52,70)(H2,53,71)(H,54,66)(H,55,68)(H,56,65)(H,57,69)(H,58,72)(H,61,67)/t39-,40-,41+/m1/s1/i51-2.
What are the key properties of N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide?
N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1189.17 g/mol, XLogP of -1.19, 48 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 89335001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).