(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid

C19H34N6O11 — CID 134591932

IUPAC(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)NCCOCCOCC(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C19H34N6O11/c1-10(27)15(25-19(34)24-11(16(20)31)2-3-14(29)30)18(33)22-4-5-35-6-7-36-9-13(28)23-12(8-26)17(21)32/h10-12,15,26-27H,2-9H2,1H3,(H2,20,31)(H2,21,32)(H,22,33)(H,23,28)(H,29,30)(H2,24,25,34)/t10?,11-,12-,15-/m0/s1
InChIKeyAPXVUILKMFYJOE-IMBDAFASSA-N
MW522.51 g/mol
LogP-5.13
Rot. Bonds19

About (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 134591932) has the molecular formula C19H34N6O11 and a molecular weight of 522.51 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid
PubChem CID134591932
Molecular FormulaC19H34N6O11
Molecular Weight522.51 g/mol
Exact Mass522.23
IUPAC Name(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)NCCOCCOCC(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C19H34N6O11/c1-10(27)15(25-19(34)24-11(16(20)31)2-3-14(29)30)18(33)22-4-5-35-6-7-36-9-13(28)23-12(8-26)17(21)32/h10-12,15,26-27H,2-9H2,1H3,(H2,20,31)(H2,21,32)(H,22,33)(H,23,28)(H,29,30)(H2,24,25,34)/t10?,11-,12-,15-/m0/s1
InChIKeyAPXVUILKMFYJOE-IMBDAFASSA-N
XLogP-5.13
TPSA281.73 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 5-5.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-4-[[1-[2-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 123758302
2-[[2-[2-[2-[[2-(carbamoylcarbamoylamino)-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanamide
CID 123586058
18-[[(1S)-4-[2-[2-[2-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88941739
2-(carbamoylcarbamoylamino)-3-hydroxy-N-[2-[2-[2-(3-hydroxybutan-2-ylamino)-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 134591746
(2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide
CID 140929962
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118565357
18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid
CID 146406462
14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 146575847
18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387522
(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10290628
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
18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid (CID 134591932) is (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid is CC(O)[C@H](NC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)NCCOCCOCC(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The InChIKey is APXVUILKMFYJOE-IMBDAFASSA-N. The full InChI is InChI=1S/C19H34N6O11/c1-10(27)15(25-19(34)24-11(16(20)31)2-3-14(29)30)18(33)22-4-5-35-6-7-36-9-13(28)23-12(8-26)17(21)32/h10-12,15,26-27H,2-9H2,1H3,(H2,20,31)(H2,21,32)(H,22,33)(H,23,28)(H,29,30)(H2,24,25,34)/t10?,11-,12-,15-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 522.51 g/mol, XLogP of -5.13, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-1-[2-[2-[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134591932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).