(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid

C34H53N5O15 — CID 71563242

IUPAC(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C(=O)N[C@@H](CC(C)C)C(=O)O)=C[C@@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N5O15/c1-16(2)13-22(29(45)46)36-28(44)23-14-21(37-30(38-31(47)53-33(7,8)9)39-32(48)54-34(10,11)12)25(35-17(3)40)27(52-23)26(51-20(6)43)24(50-19(5)42)15-49-18(4)41/h14,16,21-22,24-27H,13,15H2,1-12H3,(H,35,40)(H,36,44)(H,45,46)(H2,37,38,39,47,48)/t21-,22-,24+,25+,26+,27+/m0/s1
InChIKeyWEZLBAPWDOVUOP-OZXMFZNCSA-N
MW771.82 g/mol
LogP1.59
Rot. Bonds13

About (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 71563242) has the molecular formula C34H53N5O15 and a molecular weight of 771.82 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid
PubChem CID71563242
Molecular FormulaC34H53N5O15
Molecular Weight771.82 g/mol
Exact Mass771.35
IUPAC Name(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C(=O)N[C@@H](CC(C)C)C(=O)O)=C[C@@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H53N5O15/c1-16(2)13-22(29(45)46)36-28(44)23-14-21(37-30(38-31(47)53-33(7,8)9)39-32(48)54-34(10,11)12)25(35-17(3)40)27(52-23)26(51-20(6)43)24(50-19(5)42)15-49-18(4)41/h14,16,21-22,24-27H,13,15H2,1-12H3,(H,35,40)(H,36,44)(H,45,46)(H2,37,38,39,47,48)/t21-,22-,24+,25+,26+,27+/m0/s1
InChIKeyWEZLBAPWDOVUOP-OZXMFZNCSA-N
XLogP1.59
TPSA272.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.82
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid (CID 71563242) is (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C(=O)N[C@@H](CC(C)C)C(=O)O)=C[C@@H]1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is WEZLBAPWDOVUOP-OZXMFZNCSA-N. The full InChI is InChI=1S/C34H53N5O15/c1-16(2)13-22(29(45)46)36-28(44)23-14-21(37-30(38-31(47)53-33(7,8)9)39-32(48)54-34(10,11)12)25(35-17(3)40)27(52-23)26(51-20(6)43)24(50-19(5)42)15-49-18(4)41/h14,16,21-22,24-27H,13,15H2,1-12H3,(H,35,40)(H,36,44)(H,45,46)(H2,37,38,39,47,48)/t21-,22-,24+,25+,26+,27+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 771.82 g/mol, XLogP of 1.59, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71563242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).