[1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C22H36N4O9 — CID 90277635

IUPAC[1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=C(N)N[C@H]1C=C(C(=O)OC2(OC(=O)[C@@H](N)C(C)C)CC2)O[C@@H]([C@@H](OC)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C22H36N4O9/c1-10(2)16(24)21(31)35-22(6-7-22)34-20(30)15-8-13(25-11(3)23)17(26-12(4)28)19(33-15)18(32-5)14(29)9-27/h8,10,13-14,16-19,25,27,29H,3,6-7,9,23-24H2,1-2,4-5H3,(H,26,28)/t13-,14+,16-,17+,18-,19+/m0/s1
InChIKeyRJVDVLLUWMFXQM-SFGZTYNLSA-N
MW500.55 g/mol
LogP-1.91
Rot. Bonds12

About [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

[1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 90277635) has the molecular formula C22H36N4O9 and a molecular weight of 500.55 g/mol. Its IUPAC name is [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name[1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID90277635
Molecular FormulaC22H36N4O9
Molecular Weight500.55 g/mol
Exact Mass500.25
IUPAC Name[1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=C(N)N[C@H]1C=C(C(=O)OC2(OC(=O)[C@@H](N)C(C)C)CC2)O[C@@H]([C@@H](OC)[C@H](O)CO)[C@@H]1NC(C)=O
InChIInChI=1S/C22H36N4O9/c1-10(2)16(24)21(31)35-22(6-7-22)34-20(30)15-8-13(25-11(3)23)17(26-12(4)28)19(33-15)18(32-5)14(29)9-27/h8,10,13-14,16-19,25,27,29H,3,6-7,9,23-24H2,1-2,4-5H3,(H,26,28)/t13-,14+,16-,17+,18-,19+/m0/s1
InChIKeyRJVDVLLUWMFXQM-SFGZTYNLSA-N
XLogP-1.91
TPSA204.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 502272
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 76974263
methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid
CID 175288472
methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid
CID 175288454
(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 166661746
[1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 53482867
(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-[methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]carbamoyl]oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 166661599
(4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71434239
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 162065872
methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139026026
(2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonyl-methylamino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(1-aminoethenylamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 160763240
octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23380458

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 90277635) is [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is C=C(N)N[C@H]1C=C(C(=O)OC2(OC(=O)[C@@H](N)C(C)C)CC2)O[C@@H]([C@@H](OC)[C@H](O)CO)[C@@H]1NC(C)=O.
What is the InChIKey of [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RJVDVLLUWMFXQM-SFGZTYNLSA-N. The full InChI is InChI=1S/C22H36N4O9/c1-10(2)16(24)21(31)35-22(6-7-22)34-20(30)15-8-13(25-11(3)23)17(26-12(4)28)19(33-15)18(32-5)14(29)9-27/h8,10,13-14,16-19,25,27,29H,3,6-7,9,23-24H2,1-2,4-5H3,(H,26,28)/t13-,14+,16-,17+,18-,19+/m0/s1.
What are the key properties of [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
[1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 500.55 g/mol, XLogP of -1.91, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-amino-3-methylbutanoyl]oxycyclopropyl] (2R,3R,4S)-3-acetamido-4-(1-aminoethenylamino)-2-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 90277635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).