(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

C28H50IN7O11 — CID 163670864

IUPAC(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
SMILESNCCNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCC(O)O)NC(=O)CC[C@H](NC(=O)C1CCC(CNI)CC1)C(=O)O
InChIInChI=1S/C28H50IN7O11/c29-34-15-18-1-3-19(4-2-18)26(42)36-21(28(44)45)5-7-22(37)35-20(6-8-25(40)41)27(43)32-11-12-46-13-14-47-17-24(39)33-16-23(38)31-10-9-30/h18-21,25,34,40-41H,1-17,30H2,(H,31,38)(H,32,43)(H,33,39)(H,35,37)(H,36,42)(H,44,45)/t18?,19?,20-,21-/m0/s1
InChIKeyJCKBJFCFPMXANR-JSRAGOMMSA-N
MW787.65 g/mol
LogP-3.00
Rot. Bonds25

About (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (PubChem CID 163670864) has the molecular formula C28H50IN7O11 and a molecular weight of 787.65 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
PubChem CID163670864
Molecular FormulaC28H50IN7O11
Molecular Weight787.65 g/mol
Exact Mass787.26
IUPAC Name(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
SMILESNCCNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCC(O)O)NC(=O)CC[C@H](NC(=O)C1CCC(CNI)CC1)C(=O)O
InChIInChI=1S/C28H50IN7O11/c29-34-15-18-1-3-19(4-2-18)26(42)36-21(28(44)45)5-7-22(37)35-20(6-8-25(40)41)27(43)32-11-12-46-13-14-47-17-24(39)33-16-23(38)31-10-9-30/h18-21,25,34,40-41H,1-17,30H2,(H,31,38)(H,32,43)(H,33,39)(H,35,37)(H,36,42)(H,44,45)/t18?,19?,20-,21-/m0/s1
InChIKeyJCKBJFCFPMXANR-JSRAGOMMSA-N
XLogP-3.00
TPSA279.77 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.65
LogP ≤ 5-3.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (CID 163670864) is (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is NCCNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCC(O)O)NC(=O)CC[C@H](NC(=O)C1CCC(CNI)CC1)C(=O)O.
What is the InChIKey of (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
The InChIKey is JCKBJFCFPMXANR-JSRAGOMMSA-N. The full InChI is InChI=1S/C28H50IN7O11/c29-34-15-18-1-3-19(4-2-18)26(42)36-21(28(44)45)5-7-22(37)35-20(6-8-25(40)41)27(43)32-11-12-46-13-14-47-17-24(39)33-16-23(38)31-10-9-30/h18-21,25,34,40-41H,1-17,30H2,(H,31,38)(H,32,43)(H,33,39)(H,35,37)(H,36,42)(H,44,45)/t18?,19?,20-,21-/m0/s1.
What are the key properties of (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?
(2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid has a molecular weight of 787.65 g/mol, XLogP of -3.00, 25 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-1-[2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5,5-dihydroxy-1-oxopentan-2-yl]amino]-2-[[4-[(iodoamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163670864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).