2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid

C19H38N7O11S2- — CID 163496344

IUPAC2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid
SMILESNC(CSCN([O-])NCCNC(=O)C[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCNC(=O)CSCC(N)C(O)O)C(=O)O
InChIInChI=1S/C19H38N7O11S2/c20-10(18(33)34)6-38-8-14(29)23-1-2-24-17(32)16(31)15(30)12(27)5-13(28)22-3-4-25-26(37)9-39-7-11(21)19(35)36/h10-12,15-16,18,25,27,30-31,33-34H,1-9,20-21H2,(H,22,28)(H,23,29)(H,24,32)(H,35,36)/q-1/t10?,11?,12-,15-,16+/m1/s1
InChIKeyWWLTUVSDSWMZMW-DWSJWGJQSA-N
MW604.68 g/mol
LogP-6.41
Rot. Bonds22

About 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid

2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid (PubChem CID 163496344) has the molecular formula C19H38N7O11S2- and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid
PubChem CID163496344
Molecular FormulaC19H38N7O11S2-
Molecular Weight604.68 g/mol
Exact Mass604.21
IUPAC Name2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid
SMILESNC(CSCN([O-])NCCNC(=O)C[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCNC(=O)CSCC(N)C(O)O)C(=O)O
InChIInChI=1S/C19H38N7O11S2/c20-10(18(33)34)6-38-8-14(29)23-1-2-24-17(32)16(31)15(30)12(27)5-13(28)22-3-4-25-26(37)9-39-7-11(21)19(35)36/h10-12,15-16,18,25,27,30-31,33-34H,1-9,20-21H2,(H,22,28)(H,23,29)(H,24,32)(H,35,36)/q-1/t10?,11?,12-,15-,16+/m1/s1
InChIKeyWWLTUVSDSWMZMW-DWSJWGJQSA-N
XLogP-6.41
TPSA316.12 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 5-6.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid (CID 163496344) is 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid is NC(CSCN([O-])NCCNC(=O)C[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCNC(=O)CSCC(N)C(O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid?
The InChIKey is WWLTUVSDSWMZMW-DWSJWGJQSA-N. The full InChI is InChI=1S/C19H38N7O11S2/c20-10(18(33)34)6-38-8-14(29)23-1-2-24-17(32)16(31)15(30)12(27)5-13(28)22-3-4-25-26(37)9-39-7-11(21)19(35)36/h10-12,15-16,18,25,27,30-31,33-34H,1-9,20-21H2,(H,22,28)(H,23,29)(H,24,32)(H,35,36)/q-1/t10?,11?,12-,15-,16+/m1/s1.
What are the key properties of 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid?
2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid has a molecular weight of 604.68 g/mol, XLogP of -6.41, 22 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[[2-[[(3R,4R,5S)-6-[2-[[2-(2-amino-3,3-dihydroxypropyl)sulfanylacetyl]amino]ethylamino]-3,4,5-trihydroxy-6-oxohexanoyl]amino]ethylamino]-oxidoamino]methylsulfanyl]propanoic acid is sourced from PubChem (CID 163496344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).