(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate

C27H38N6O7 — CID 11421591

IUPAC(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C=[N+]=N)C(C)[O-]
InChIInChI=1S/C27H38N6O7/c1-16(2)13-20(31-27(39)40-15-19-9-6-5-7-10-19)26(38)33-12-8-11-21(33)25(37)30-17(3)24(36)32-23(18(4)34)22(35)14-29-28/h5-7,9-10,14,16-18,20-21,23,28H,8,11-13,15H2,1-4H3,(H,30,37)(H,31,39)(H,32,36)/t17-,18?,20-,21-,23-/m0/s1
InChIKeyCVPFPAXWQSHVJC-UHUHIZMPSA-N
MW558.64 g/mol
LogP-0.06
Rot. Bonds13

About (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate

(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate (PubChem CID 11421591) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate.

Molecular Properties

Compound Name(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
PubChem CID11421591
Molecular FormulaC27H38N6O7
Molecular Weight558.64 g/mol
Exact Mass558.28
IUPAC Name(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C=[N+]=N)C(C)[O-]
InChIInChI=1S/C27H38N6O7/c1-16(2)13-20(31-27(39)40-15-19-9-6-5-7-10-19)26(38)33-12-8-11-21(33)25(37)30-17(3)24(36)32-23(18(4)34)22(35)14-29-28/h5-7,9-10,14,16-18,20-21,23,28H,8,11-13,15H2,1-4H3,(H,30,37)(H,31,39)(H,32,36)/t17-,18?,20-,21-,23-/m0/s1
InChIKeyCVPFPAXWQSHVJC-UHUHIZMPSA-N
XLogP-0.06
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 118988763
methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 10326459
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57170344
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879

Frequently Asked Questions

What is the IUPAC name of (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate?
The IUPAC name of (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate (CID 11421591) is (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate.
What is the SMILES notation for (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate?
The canonical SMILES for (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C=[N+]=N)C(C)[O-].
What is the InChIKey of (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate?
The InChIKey is CVPFPAXWQSHVJC-UHUHIZMPSA-N. The full InChI is InChI=1S/C27H38N6O7/c1-16(2)13-20(31-27(39)40-15-19-9-6-5-7-10-19)26(38)33-12-8-11-21(33)25(37)30-17(3)24(36)32-23(18(4)34)22(35)14-29-28/h5-7,9-10,14,16-18,20-21,23,28H,8,11-13,15H2,1-4H3,(H,30,37)(H,31,39)(H,32,36)/t17-,18?,20-,21-,23-/m0/s1.
What are the key properties of (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate?
(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate has a molecular weight of 558.64 g/mol, XLogP of -0.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate is sourced from PubChem (CID 11421591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).